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PUBCHEM-ZINC00337772

 MMsINC code: MMs02658308
Type: Neutral
Formula: C14H12N2O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1
InChI:   InChI=1/C14H12N2O/c1-10-2-7-14-15-13(9-16(14)8-10)11-3-5-12(17)6-4-11/h2-9,17H,1H3

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Potential Energy
Epot(MMFF94)=51.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -2.6659  SlogP: 3.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00537736  Sterimol/B1: 2.37373  Sterimol/B2: 2.37618  Sterimol/B3: 2.91264
  Sterimol/B4: 5.20331  Sterimol/L: 15.4777 
 
 Surface and Volume Properties
  Accessible surface: 449.146  Positive charged surface: 251.957  Negative charged surface: 197.19  Volume: 222.375
  Hydrophobic surface: 370.127  Hydrophilic surface: 79.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.