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APOLLO-ZINC04280915

 MMsINC code: MMs00058173
Type: Ionized
Formula: C10H11BrN5O4-
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C10H11BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)/q-1/t3-,5-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.133 g/mol  logS: -2.72633  SlogP: -0.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090675  Sterimol/B1: 2.52102  Sterimol/B2: 3.38771  Sterimol/B3: 3.63349
  Sterimol/B4: 8.08884  Sterimol/L: 12.5974 
 
 Surface and Volume Properties
  Accessible surface: 467.761  Positive charged surface: 270.514  Negative charged surface: 197.247  Volume: 247.5
  Hydrophobic surface: 213.419  Hydrophilic surface: 254.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00058172
APOLLO-ZINC04280915