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NCID-ZINC05758721

 MMsINC code: MMs02494933
Type: Neutral
Formula: C8H9N5
SMILES:   n12c(ccc1)C(=NN=C2)N\N=C/C
InChI:   InChI=1/C8H9N5/c1-2-9-11-8-7-4-3-5-13(7)6-10-12-8/h2-6H,1H3,(H,11,12)/b9-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.00165  SlogP: 0.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891525  Sterimol/B1: 2.3738  Sterimol/B2: 2.37608  Sterimol/B3: 3.58378
  Sterimol/B4: 5.11392  Sterimol/L: 12.2267 
 
 Surface and Volume Properties
  Accessible surface: 373.496  Positive charged surface: 226.438  Negative charged surface: 147.058  Volume: 168.25
  Hydrophobic surface: 221.65  Hydrophilic surface: 151.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.