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NCID-ZINC01644971

 MMsINC code: MMs02285963
Type: Tautomer
Formula: C6H7N4+
SMILES:   [nH+]1cc(C#N)c(N)cc1N
InChI:   InChI=1/C6H6N4/c7-2-4-3-10-6(9)1-5(4)8/h1,3H,(H4,8,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.15 g/mol  logS: -0.2063  SlogP: -0.463216  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02905e-08  Sterimol/B1: 2.0973  Sterimol/B2: 2.09756  Sterimol/B3: 2.9156
  Sterimol/B4: 5.22203  Sterimol/L: 10.4472 
 
 Surface and Volume Properties
  Accessible surface: 311.116  Positive charged surface: 223.445  Negative charged surface: 87.6708  Volume: 130
  Hydrophobic surface: 66.2153  Hydrophilic surface: 244.9007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02285962
NCID-ZINC01644971