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PUBCHEM-ZINC06080112

 MMsINC code: MMs03532769
Type: Neutral
Formula: C10H8N6
SMILES:   [nH]1nnnc1/C(=C\Nc1ccccc1)/C#N
InChI:   InChI=1/C10H8N6/c11-6-8(10-13-15-16-14-10)7-12-9-4-2-1-3-5-9/h1-5,7,12H,(H,13,14,15,16)/b8-7-

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Potential Energy
Epot(MMFF94)=58.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.216 g/mol  logS: -1.39117  SlogP: 1.17628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134775  Sterimol/B1: 2.11603  Sterimol/B2: 2.24959  Sterimol/B3: 4.22881
  Sterimol/B4: 5.11378  Sterimol/L: 12.9651 
 
 Surface and Volume Properties
  Accessible surface: 413.604  Positive charged surface: 178.666  Negative charged surface: 201.311  Volume: 195
  Hydrophobic surface: 264.3  Hydrophilic surface: 149.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03532770
PUBCHEM-ZINC06080112