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CHEMBRIDGE-ZINC01117959

 MMsINC code: MMs00663805
Type: Neutral
Formula: C21H19N7O
SMILES:   O=C(Nc1ccc(cc1)-c1nc([nH]n1)Nc1nc(cc(n1)C)C)c1ccccc1
InChI:   InChI=1/C21H19N7O/c1-13-12-14(2)23-20(22-13)26-21-25-18(27-28-21)15-8-10-17(11-9-15)24-19(29)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,24,29)(H2,22,23,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.431 g/mol  logS: -6.99247  SlogP: 3.87444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624311  Sterimol/B1: 1.98683  Sterimol/B2: 2.29724  Sterimol/B3: 3.14449
  Sterimol/B4: 6.8096  Sterimol/L: 23.5027 
 
 Surface and Volume Properties
  Accessible surface: 685.461  Positive charged surface: 407.813  Negative charged surface: 277.648  Volume: 365.125
  Hydrophobic surface: 529.069  Hydrophilic surface: 156.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.