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PUBCHEM-ZINC02580892

MMsINC code: MMs02903948

Type: Neutral
Formula: C6H8N4
SMILES:   n1cc(ccc1)/C(=N\N)/N
InChI:   InChI=1/C6H8N4/c7-6(10-8)5-2-1-3-9-4-5/h1-4H,8H2,(H2,7,10)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.158 g/mol  logS: -0.55955  SlogP: -0.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82355e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09786  Sterimol/B3: 2.48833
  Sterimol/B4: 4.77478  Sterimol/L: 10.8312 
 
 Surface and Volume Properties
  Accessible surface: 310.556  Positive charged surface: 220.74  Negative charged surface: 89.8156  Volume: 131.75
  Hydrophobic surface: 162.286  Hydrophilic surface: 148.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.