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NCID-ZINC05385766

 MMsINC code: MMs02457471
Type: Tautomer
Formula: C6H8N4+2
SMILES:   [nH+]1c2[nH+]c[nH]c2ccc1N
InChI:   InChI=1/C6H6N4/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H3,7,8,9,10)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.158 g/mol  logS: -1.76686  SlogP: -0.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53954e-08  Sterimol/B1: 2.09743  Sterimol/B2: 2.09748  Sterimol/B3: 2.54258
  Sterimol/B4: 5.35997  Sterimol/L: 10.3573 
 
 Surface and Volume Properties
  Accessible surface: 305.191  Positive charged surface: 251.699  Negative charged surface: 53.4916  Volume: 127.875
  Hydrophobic surface: 101.105  Hydrophilic surface: 204.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02457470
NCID-ZINC05385766