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CHEMBRIDGE-ZINC02227974

 MMsINC code: MMs00704924
Type: Neutral
Formula: C16H12N4O
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2C)-c2c1cccc2
InChI:   InChI=1/C16H12N4O/c1-10-17-18-16-14-5-3-2-4-13(14)15(19-20(10)16)11-6-8-12(21)9-7-11/h2-9,21H,1H3

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Potential Energy
Epot(MMFF94)=92.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -4.62173  SlogP: 2.57322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403448  Sterimol/B1: 1.97085  Sterimol/B2: 2.53312  Sterimol/B3: 3.14126
  Sterimol/B4: 9.6873  Sterimol/L: 13.4691 
 
 Surface and Volume Properties
  Accessible surface: 489.988  Positive charged surface: 269.404  Negative charged surface: 220.584  Volume: 257.75
  Hydrophobic surface: 379.62  Hydrophilic surface: 110.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.