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CHEMBRIDGE-ZINC00179150

 MMsINC code: MMs00593320
Type: Neutral
Formula: C15H13N3O
SMILES:   O=C(c1n2c(CCC2)c(C#N)c1N)c1ccccc1
InChI:   InChI=1/C15H13N3O/c16-9-11-12-7-4-8-18(12)14(13(11)17)15(19)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -2.55821  SlogP: 2.38555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166082  Sterimol/B1: 3.162  Sterimol/B2: 4.11135  Sterimol/B3: 5.35725
  Sterimol/B4: 5.62714  Sterimol/L: 12.6894 
 
 Surface and Volume Properties
  Accessible surface: 473.433  Positive charged surface: 289.55  Negative charged surface: 183.882  Volume: 246.125
  Hydrophobic surface: 314.858  Hydrophilic surface: 158.575
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.