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PUBCHEM-ZINC05337933

 MMsINC code: MMs03244225
Type: Neutral
Formula: C12H11N3O
SMILES:   O=C(Nc1nccc(c1)C)c1cccnc1
InChI:   InChI=1/C12H11N3O/c1-9-4-6-14-11(7-9)15-12(16)10-3-2-5-13-8-10/h2-8H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=52.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -1.62377  SlogP: 2.03732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00499787  Sterimol/B1: 2.26289  Sterimol/B2: 2.4067  Sterimol/B3: 2.52512
  Sterimol/B4: 5.72727  Sterimol/L: 14.6161 
 
 Surface and Volume Properties
  Accessible surface: 430.049  Positive charged surface: 296.035  Negative charged surface: 134.014  Volume: 205.125
  Hydrophobic surface: 359.693  Hydrophilic surface: 70.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.