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CHEMBRIDGE-ZINC02841990

 MMsINC code: MMs00724777
Type: Neutral
Formula: C25H19N3O
SMILES:   O=C1n2nc(c(c2NC(=C1)Cc1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H19N3O/c29-22-17-21(16-18-10-4-1-5-11-18)26-25-23(19-12-6-2-7-13-19)24(27-28(22)25)20-14-8-3-9-15-20/h1-15,17,26H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -7.5811  SlogP: 5.40937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114505  Sterimol/B1: 2.40445  Sterimol/B2: 5.6708  Sterimol/B3: 5.95476
  Sterimol/B4: 6.56377  Sterimol/L: 16.798 
 
 Surface and Volume Properties
  Accessible surface: 649.486  Positive charged surface: 348.696  Negative charged surface: 300.79  Volume: 373.125
  Hydrophobic surface: 577.579  Hydrophilic surface: 71.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.