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NCID-ZINC05117326

 MMsINC code: MMs02442600
Type: Neutral
Formula: C15H11N3O2
SMILES:   O=C1c2c(nc(cc2)-c2ccccc2N)C(=O)CC1=N
InChI:   InChI=1/C15H11N3O2/c16-10-4-2-1-3-8(10)12-6-5-9-14(18-12)13(19)7-11(17)15(9)20/h1-6,17H,7,16H2/b17-11-

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Potential Energy
Epot(MMFF94)=96.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.56841  SlogP: 2.11967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504963  Sterimol/B1: 2.41878  Sterimol/B2: 3.18573  Sterimol/B3: 3.66258
  Sterimol/B4: 5.15457  Sterimol/L: 14.7559 
 
 Surface and Volume Properties
  Accessible surface: 469.733  Positive charged surface: 255.229  Negative charged surface: 211.347  Volume: 241
  Hydrophobic surface: 271.551  Hydrophilic surface: 198.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.