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ENAMINE-ZINC05867927

 MMsINC code: MMs01643896
Type: Neutral
Formula: C16H14N4O
SMILES:   O(C)c1ccccc1\C=N\Nc1nncc2c1cccc2
InChI:   InChI=1/C16H14N4O/c1-21-15-9-5-3-7-13(15)11-18-20-16-14-8-4-2-6-12(14)10-17-19-16/h2-11H,1H3,(H,19,20)/b18-11+

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Potential Energy
Epot(MMFF94)=117.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -3.98111  SlogP: 3.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279364  Sterimol/B1: 2.16136  Sterimol/B2: 2.37252  Sterimol/B3: 2.37786
  Sterimol/B4: 7.19693  Sterimol/L: 16.5138 
 
 Surface and Volume Properties
  Accessible surface: 515.829  Positive charged surface: 330.549  Negative charged surface: 173.915  Volume: 272.25
  Hydrophobic surface: 439.791  Hydrophilic surface: 76.038
 
 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.