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PUBCHEM-ZINC06080112

 MMsINC code: MMs03532770
Type: Ionized
Formula: C10H7N6-
SMILES:   n1nn[n-]c1/C(=C\Nc1ccccc1)/C#N
InChI:   InChI=1/C10H7N6/c11-6-8(10-13-15-16-14-10)7-12-9-4-2-1-3-5-9/h1-5,7,12H/q-1/b8-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.208 g/mol  logS: -1.41556  SlogP: 0.805384  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.94654e-08  Sterimol/B1: 2.09777  Sterimol/B2: 2.09784  Sterimol/B3: 4.38824
  Sterimol/B4: 5.16544  Sterimol/L: 13.3721 
 
 Surface and Volume Properties
  Accessible surface: 415.369  Positive charged surface: 154.378  Negative charged surface: 260.991  Volume: 195.25
  Hydrophobic surface: 224.872  Hydrophilic surface: 190.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03532769
PUBCHEM-ZINC06080112