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PUBCHEM-ZINC03192430

 MMsINC code: MMs03006669
Type: Neutral
Formula: C17H9N3O
SMILES:   O=C1c2cccnc2N2C(C=Cc3c2cccc3)=C1C#N
InChI:   InChI=1/C17H9N3O/c18-10-13-15-8-7-11-4-1-2-6-14(11)20(15)17-12(16(13)21)5-3-9-19-17/h1-9H

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Potential Energy
Epot(MMFF94)=123.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.279 g/mol  logS: -4.22957  SlogP: 3.22048  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.4981e-07  Sterimol/B1: 2.09701  Sterimol/B2: 2.09928  Sterimol/B3: 3.86713
  Sterimol/B4: 8.13537  Sterimol/L: 12.2594 
 
 Surface and Volume Properties
  Accessible surface: 456.811  Positive charged surface: 243.792  Negative charged surface: 213.019  Volume: 250.625
  Hydrophobic surface: 342.726  Hydrophilic surface: 114.085
 
 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.