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SIAL-ZINC04517245

 MMsINC code: MMs03916325
Type: Neutral
Formula: C19H17Br2N7O6
SMILES:   Brc1cc(cc(Br)c1NCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(O)=O)C(O
)=O
InChI:   InChI=1/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.196 g/mol  logS: -4.20612  SlogP: 1.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346592  Sterimol/B1: 2.94996  Sterimol/B2: 3.03393  Sterimol/B3: 4.89742
  Sterimol/B4: 7.35137  Sterimol/L: 21.8308 
 
 Surface and Volume Properties
  Accessible surface: 764.534  Positive charged surface: 392.733  Negative charged surface: 371.801  Volume: 429.5
  Hydrophobic surface: 317.962  Hydrophilic surface: 446.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03916326
SIAL-ZINC04517245