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PUBCHEM-ZINC05161757

 MMsINC code: MMs03217214
Type: Neutral
Formula: C12H11N3
SMILES:   [nH]1c2c(c3cccnc13)c(ccc2)CN
InChI:   InChI=1/C12H11N3/c13-7-8-3-1-5-10-11(8)9-4-2-6-14-12(9)15-10/h1-6H,7,13H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -3.63786  SlogP: 2.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435645  Sterimol/B1: 2.47934  Sterimol/B2: 2.98916  Sterimol/B3: 3.39882
  Sterimol/B4: 6.2746  Sterimol/L: 11.768 
 
 Surface and Volume Properties
  Accessible surface: 390.799  Positive charged surface: 260.728  Negative charged surface: 120.337  Volume: 194.75
  Hydrophobic surface: 284.211  Hydrophilic surface: 106.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03217215
PUBCHEM-ZINC05161757