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PUBCHEM-ZINC02768759

 MMsINC code: MMs02920892
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(NC1CC1)\C(=C/c1cn[nH]c1-c1ccccc1)\C#N
InChI:   InChI=1/C16H14N4O/c17-9-12(16(21)19-14-6-7-14)8-13-10-18-20-15(13)11-4-2-1-3-5-11/h1-5,8,10,14H,6-7H2,(H,18,20)(H,19,21)/b12-8-

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Potential Energy
Epot(MMFF94)=73.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -3.80739  SlogP: 2.26228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851878  Sterimol/B1: 3.01718  Sterimol/B2: 3.23978  Sterimol/B3: 5.3466
  Sterimol/B4: 6.49681  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 530.947  Positive charged surface: 306.808  Negative charged surface: 224.138  Volume: 270.75
  Hydrophobic surface: 332.152  Hydrophilic surface: 198.795
 
 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.