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ASINEX-ZINC04301995

 MMsINC code: MMs00323532
Type: Neutral
Formula: C16H13N5O
SMILES:   Oc1cc(ccc1)\C=N\Nc1nc(cnn1)-c1ccccc1
InChI:   InChI=1/C16H13N5O/c22-14-8-4-5-12(9-14)10-17-20-16-19-15(11-18-21-16)13-6-2-1-3-7-13/h1-11,22H,(H,19,20,21)/b17-10+

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Potential Energy
Epot(MMFF94)=93.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -4.065  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000763747  Sterimol/B1: 2.12145  Sterimol/B2: 2.20171  Sterimol/B3: 3.42696
  Sterimol/B4: 5.18748  Sterimol/L: 18.7495 
 
 Surface and Volume Properties
  Accessible surface: 551.771  Positive charged surface: 313.488  Negative charged surface: 232.748  Volume: 275.25
  Hydrophobic surface: 388.597  Hydrophilic surface: 163.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.