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CHEMBRIDGE-ZINC03876524

 MMsINC code: MMs00755282
Type: Neutral
Formula: C14H12N4O
SMILES:   Oc1ccc(N=Nc2nc3c(n2C)cccc3)cc1
InChI:   InChI=1/C14H12N4O/c1-18-13-5-3-2-4-12(13)15-14(18)17-16-10-6-8-11(19)9-7-10/h2-9,19H,1H3/b17-16+

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Potential Energy
Epot(MMFF94)=51.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.83118  SlogP: 4.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449422  Sterimol/B1: 1.9782  Sterimol/B2: 2.16229  Sterimol/B3: 2.51415
  Sterimol/B4: 6.93545  Sterimol/L: 16.3975 
 
 Surface and Volume Properties
  Accessible surface: 488.675  Positive charged surface: 293.686  Negative charged surface: 194.989  Volume: 241.25
  Hydrophobic surface: 400.944  Hydrophilic surface: 87.731
 
 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.