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ASINEX-ZINC04713090

 MMsINC code: MMs00362540
Type: Neutral
Formula: C17H14N4O2
SMILES:   Oc1cc(O)ccc1\C=N\Nc1ncc(cn1)-c1ccccc1
InChI:   InChI=1/C17H14N4O2/c22-15-7-6-13(16(23)8-15)11-20-21-17-18-9-14(10-19-17)12-4-2-1-3-5-12/h1-11,22-23H,(H,18,19,21)/b20-11+

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Potential Energy
Epot(MMFF94)=95.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.21399  SlogP: 3.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00169992  Sterimol/B1: 2.10595  Sterimol/B2: 2.23238  Sterimol/B3: 3.41976
  Sterimol/B4: 5.27834  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 557.455  Positive charged surface: 348.541  Negative charged surface: 197.844  Volume: 288.625
  Hydrophobic surface: 397.925  Hydrophilic surface: 159.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.