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NCID-ZINC01558918

 MMsINC code: MMs02221812
Type: Neutral
Formula: C6H6N4O2
SMILES:   O=CNc1ncnc(NC=O)c1
InChI:   InChI=1/C6H6N4O2/c11-3-9-5-1-6(10-4-12)8-2-7-5/h1-4H,(H2,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.20009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.14 g/mol  logS: -1.107  SlogP: -0.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00127557  Sterimol/B1: 2.097  Sterimol/B2: 2.17461  Sterimol/B3: 2.56464
  Sterimol/B4: 5.24723  Sterimol/L: 11.9958 
 
 Surface and Volume Properties
  Accessible surface: 335.284  Positive charged surface: 252.042  Negative charged surface: 83.2417  Volume: 141.375
  Hydrophobic surface: 99.2836  Hydrophilic surface: 236.0004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.