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PUBCHEM-ZINC05997656

 MMsINC code: MMs03481671
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(NC1CC1)\C(=C/c1c2-c([nH]ccc2)nc1)\C#N
InChI:   InChI=1/C14H12N4O/c15-7-9(14(19)18-11-3-4-11)6-10-8-17-13-12(10)2-1-5-16-13/h1-2,5-6,8,11H,3-4H2,(H,16,17)(H,18,19)/b9-6-

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Potential Energy
Epot(MMFF94)=86.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.71755  SlogP: 1.70008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935456  Sterimol/B1: 2.28158  Sterimol/B2: 3.84479  Sterimol/B3: 5.21697
  Sterimol/B4: 5.79362  Sterimol/L: 13.761 
 
 Surface and Volume Properties
  Accessible surface: 486.85  Positive charged surface: 284.242  Negative charged surface: 198.942  Volume: 243.375
  Hydrophobic surface: 283.713  Hydrophilic surface: 203.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.