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IBS-ZINC00521623

 MMsINC code: MMs01745111
Type: Neutral
Formula: C7H5N5O
SMILES:   O=C(n1nc(C#N)c(C#N)c1N)C
InChI:   InChI=1/C7H5N5O/c1-4(13)12-7(10)5(2-8)6(3-9)11-12/h10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.151 g/mol  logS: -0.99652  SlogP: -0.131232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171564  Sterimol/B1: 2.0984  Sterimol/B2: 2.51215  Sterimol/B3: 4.61487
  Sterimol/B4: 4.88029  Sterimol/L: 11.3186 
 
 Surface and Volume Properties
  Accessible surface: 356.852  Positive charged surface: 178.808  Negative charged surface: 178.044  Volume: 154.75
  Hydrophobic surface: 99.0172  Hydrophilic surface: 257.8348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.