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PUBCHEM-ZINC06524139

 MMsINC code: MMs03782229
Type: Neutral
Formula: C9H10N2O4
SMILES:   O1C(C=CC1CO)C1=CNC(=O)NC1=O
InChI:   InChI=1/C9H10N2O4/c12-4-5-1-2-7(15-5)6-3-10-9(14)11-8(6)13/h1-3,5,7,12H,4H2,(H2,10,11,13,14)/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.62056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.0174  SlogP: -0.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11641  Sterimol/B1: 2.48104  Sterimol/B2: 2.55906  Sterimol/B3: 4.07253
  Sterimol/B4: 4.64744  Sterimol/L: 12.0139 
 
 Surface and Volume Properties
  Accessible surface: 379.409  Positive charged surface: 245.497  Negative charged surface: 133.912  Volume: 178.875
  Hydrophobic surface: 151.589  Hydrophilic surface: 227.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.