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NCID-ZINC04417001

 MMsINC code: MMs02386663
Type: Tautomer
Formula: C6H8N6
SMILES:   [nH]1c2ncnc(NNC)c2nc1
InChI:   InChI=1/C6H8N6/c1-7-12-6-4-5(9-2-8-4)10-3-11-6/h2-3,7H,1H3,(H2,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.09538  SlogP: -0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151467  Sterimol/B1: 2.362  Sterimol/B2: 2.38758  Sterimol/B3: 3.62796
  Sterimol/B4: 5.44794  Sterimol/L: 11.6275 
 
 Surface and Volume Properties
  Accessible surface: 352.518  Positive charged surface: 301.746  Negative charged surface: 50.7717  Volume: 148.625
  Hydrophobic surface: 185.966  Hydrophilic surface: 166.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02386662
NCID-ZINC04417001