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PUBCHEM-ZINC03871194

 MMsINC code: MMs03080279
Type: Neutral
Formula: C9H4N4O4
SMILES:   O=C1N=C2C=C(C#N)C(N(O)O)=CC2=NC1=O
InChI:   InChI=1/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2,16-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.155 g/mol  logS: -2.27737  SlogP: -0.636916  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.27522e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09912  Sterimol/B3: 3.02972
  Sterimol/B4: 5.62646  Sterimol/L: 12.3361 
 
 Surface and Volume Properties
  Accessible surface: 377.311  Positive charged surface: 173.735  Negative charged surface: 203.576  Volume: 183.625
  Hydrophobic surface: 81.1355  Hydrophilic surface: 296.1755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.