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ASINEX-ZINC00298376

 MMsINC code: MMs00112792
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccc(cc1\C=N\c1cc2c([nH]nc2)cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-2-5-15(19)12(6-10)8-16-13-3-4-14-11(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+

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Potential Energy
Epot(MMFF94)=70.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.70431  SlogP: 3.32752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331923  Sterimol/B1: 2.49428  Sterimol/B2: 2.55301  Sterimol/B3: 3.47488
  Sterimol/B4: 5.70061  Sterimol/L: 15.9025 
 
 Surface and Volume Properties
  Accessible surface: 487.297  Positive charged surface: 307.846  Negative charged surface: 173.954  Volume: 246.375
  Hydrophobic surface: 375.986  Hydrophilic surface: 111.311
 
 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.