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NCID-ZINC01644012

 MMsINC code: MMs02285241
Type: Neutral
Formula: C5H6N2O2
SMILES:   O(C)C1=NC(=O)NC=C1
InChI:   InChI=1/C5H6N2O2/c1-9-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.124319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -0.74342  SlogP: 0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023793  Sterimol/B1: 2.37472  Sterimol/B2: 2.37538  Sterimol/B3: 3.92993
  Sterimol/B4: 4.25153  Sterimol/L: 9.49712 
 
 Surface and Volume Properties
  Accessible surface: 288.487  Positive charged surface: 189.216  Negative charged surface: 99.2706  Volume: 112.5
  Hydrophobic surface: 176.662  Hydrophilic surface: 111.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.