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IBS-ZINC06661749

 MMsINC code: MMs01962139
Type: Neutral
Formula: C17H12N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H12N4O/c22-17-15-11-19-21(14-9-5-2-6-10-14)16(15)18-12-20(17)13-7-3-1-4-8-13/h1-12H

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Potential Energy
Epot(MMFF94)=100.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.31 g/mol  logS: -4.27077  SlogP: 3.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514626  Sterimol/B1: 3.46994  Sterimol/B2: 3.51215  Sterimol/B3: 3.53009
  Sterimol/B4: 5.97788  Sterimol/L: 16.4811 
 
 Surface and Volume Properties
  Accessible surface: 517.637  Positive charged surface: 290.118  Negative charged surface: 227.519  Volume: 271.625
  Hydrophobic surface: 443.981  Hydrophilic surface: 73.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.