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NCID-ZINC01633844

 MMsINC code: MMs02277957
Type: Ionized
Formula: C21H20BrN6O4+
SMILES:   Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3NC(=O)C[NH3+])cc2C)nc1
InChI:   InChI=1/C21H19BrN6O4/c1-12-8-14(6-7-17(12)32-21-24-10-13(22)11-25-21)26-20(31)28-19(30)15-4-2-3-5-16(15)27-18(29)9-23/h2-8,10-11H,9,23H2,1H3,(H,27,29)(H2,26,28,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.333 g/mol  logS: -5.99063  SlogP: 2.48212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497126  Sterimol/B1: 2.23253  Sterimol/B2: 4.3092  Sterimol/B3: 6.92532
  Sterimol/B4: 8.07699  Sterimol/L: 21.7429 
 
 Surface and Volume Properties
  Accessible surface: 771.045  Positive charged surface: 457.995  Negative charged surface: 313.05  Volume: 415.5
  Hydrophobic surface: 542.633  Hydrophilic surface: 228.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02277956
NCID-ZINC01633844