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CHEMBRIDGE-ZINC00432425

 MMsINC code: MMs00612986
Type: Neutral
Formula: C16H15N3
SMILES:   n1n(-c2ccccc2)c(Nc2ccccc2)cc1C
InChI:   InChI=1/C16H15N3/c1-13-12-16(17-14-8-4-2-5-9-14)19(18-13)15-10-6-3-7-11-15/h2-12,17H,1H3

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Potential Energy
Epot(MMFF94)=99.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -3.78376  SlogP: 3.92432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570631  Sterimol/B1: 2.04756  Sterimol/B2: 2.85702  Sterimol/B3: 2.98217
  Sterimol/B4: 8.78442  Sterimol/L: 14.2913 
 
 Surface and Volume Properties
  Accessible surface: 501.22  Positive charged surface: 271.835  Negative charged surface: 229.384  Volume: 256.375
  Hydrophobic surface: 483.061  Hydrophilic surface: 18.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.