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ASINEX-ZINC04713094

 MMsINC code: MMs00362543
Type: Neutral
Formula: C17H14N4O
SMILES:   Oc1ccccc1\C=N\Nc1ncc(cn1)-c1ccccc1
InChI:   InChI=1/C17H14N4O/c22-16-9-5-4-8-14(16)12-20-21-17-18-10-15(11-19-17)13-6-2-1-3-7-13/h1-12,22H,(H,18,19,21)/b20-12+

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Potential Energy
Epot(MMFF94)=94.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -4.57594  SlogP: 3.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000869287  Sterimol/B1: 2.1422  Sterimol/B2: 2.14435  Sterimol/B3: 3.44356
  Sterimol/B4: 5.0781  Sterimol/L: 18.6129 
 
 Surface and Volume Properties
  Accessible surface: 543.926  Positive charged surface: 332.422  Negative charged surface: 200.433  Volume: 281.125
  Hydrophobic surface: 435.915  Hydrophilic surface: 108.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.