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CHEMBRIDGE-ZINC00164205

 MMsINC code: MMs00592637
Type: Neutral
Formula: C15H13N3
SMILES:   [nH]1nc(c(-c2ccccc2)c1N)-c1ccccc1
InChI:   InChI=1/C15H13N3/c16-15-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18)

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Potential Energy
Epot(MMFF94)=73.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.67462  SlogP: 3.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130275  Sterimol/B1: 2.51261  Sterimol/B2: 3.33629  Sterimol/B3: 3.58047
  Sterimol/B4: 8.47525  Sterimol/L: 11.4152 
 
 Surface and Volume Properties
  Accessible surface: 449.294  Positive charged surface: 265.85  Negative charged surface: 183.444  Volume: 236.5
  Hydrophobic surface: 338.546  Hydrophilic surface: 110.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.