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NCID-ZINC05441076

 MMsINC code: MMs02463454
Type: Neutral
Formula: C9H10N2O4
SMILES:   Oc1c(N=O)c(ccc1O)C(=O)CNC
InChI:   InChI=1/C9H10N2O4/c1-10-4-7(13)5-2-3-6(12)9(14)8(5)11-15/h2-3,10,12,14H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.18977  SlogP: 0.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205433  Sterimol/B1: 2.38766  Sterimol/B2: 2.41802  Sterimol/B3: 4.09779
  Sterimol/B4: 5.03642  Sterimol/L: 12.945 
 
 Surface and Volume Properties
  Accessible surface: 398.996  Positive charged surface: 255.888  Negative charged surface: 143.107  Volume: 181.5
  Hydrophobic surface: 245.995  Hydrophilic surface: 153.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.