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ENAMINE-ZINC04387670

 MMsINC code: MMs01539135
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(NNc1ncnc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C16H14N4O/c21-15(10-12-6-2-1-3-7-12)19-20-16-13-8-4-5-9-14(13)17-11-18-16/h1-9,11H,10H2,(H,19,21)(H,17,18,20)

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Potential Energy
Epot(MMFF94)=79.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -4.17443  SlogP: 2.31557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400131  Sterimol/B1: 3.61717  Sterimol/B2: 3.61844  Sterimol/B3: 3.72941
  Sterimol/B4: 6.21065  Sterimol/L: 16.7862 
 
 Surface and Volume Properties
  Accessible surface: 527.089  Positive charged surface: 314.804  Negative charged surface: 207.16  Volume: 266.625
  Hydrophobic surface: 395.528  Hydrophilic surface: 131.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.