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PUBCHEM-ZINC06119015

 MMsINC code: MMs03547998
Type: Neutral
Formula: C7H6N2O3
SMILES:   O=C1NC(=O)N(C=C1)\C=C\C=O
InChI:   InChI=1/C7H6N2O3/c10-5-1-3-9-4-2-6(11)8-7(9)12/h1-5H,(H,8,11,12)/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -0.61218  SlogP: -0.2355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000711502  Sterimol/B1: 2.09716  Sterimol/B2: 2.16513  Sterimol/B3: 2.51792
  Sterimol/B4: 5.52215  Sterimol/L: 11.8054 
 
 Surface and Volume Properties
  Accessible surface: 327.254  Positive charged surface: 158.954  Negative charged surface: 168.3  Volume: 140.125
  Hydrophobic surface: 133.363  Hydrophilic surface: 193.891
 
 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.