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PUBCHEM-ZINC00730485

 MMsINC code: MMs02733856
Type: Neutral
Formula: C15H13N3
SMILES:   n1nc2c(cccc2)c(c1)Cc1ccc(N)cc1
InChI:   InChI=1/C15H13N3/c16-13-7-5-11(6-8-13)9-12-10-17-18-15-4-2-1-3-14(12)15/h1-8,10H,9,16H2

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Potential Energy
Epot(MMFF94)=81.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.49005  SlogP: 2.80277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127657  Sterimol/B1: 2.44468  Sterimol/B2: 3.26833  Sterimol/B3: 3.79734
  Sterimol/B4: 6.73201  Sterimol/L: 12.6665 
 
 Surface and Volume Properties
  Accessible surface: 443.377  Positive charged surface: 258.751  Negative charged surface: 180.23  Volume: 233.875
  Hydrophobic surface: 330.528  Hydrophilic surface: 112.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.