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ASINEX-ZINC00320186

 MMsINC code: MMs00118151
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=C1NC(=O)NC=C1NC(=O)C
InChI:   InChI=1/C6H7N3O3/c1-3(10)8-4-2-7-6(12)9-5(4)11/h2H,1H3,(H,8,10)(H2,7,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.65853  SlogP: -1.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470686  Sterimol/B1: 2.56572  Sterimol/B2: 2.96543  Sterimol/B3: 3.74323
  Sterimol/B4: 3.80794  Sterimol/L: 11.3843 
 
 Surface and Volume Properties
  Accessible surface: 334.53  Positive charged surface: 192.54  Negative charged surface: 141.99  Volume: 140
  Hydrophobic surface: 130.768  Hydrophilic surface: 203.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.