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PUBCHEM-ZINC05606489

MMsINC code: MMs03323000

Type: Neutral
Formula: C12H9N3
SMILES:   [nH]1nc2c3c4c(CCc4ccc3)cc2n1
InChI:   InChI=1/C12H9N3/c1-2-7-4-5-8-6-10-12(14-15-13-10)9(3-1)11(7)8/h1-3,6H,4-5H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=75.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.225 g/mol  logS: -3.88034  SlogP: 2.20964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240888  Sterimol/B1: 2.37741  Sterimol/B2: 2.38088  Sterimol/B3: 2.53475
  Sterimol/B4: 7.12004  Sterimol/L: 11.0322 
 
 Surface and Volume Properties
  Accessible surface: 375.983  Positive charged surface: 219.698  Negative charged surface: 145.214  Volume: 183.125
  Hydrophobic surface: 268.284  Hydrophilic surface: 107.699
 
 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.