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PUBCHEM-ZINC05378497

 MMsINC code: MMs03251364
Type: Neutral
Formula: C14H10N2O3
SMILES:   O=C1N(C(=O)c2c1c([nH+]cc2[O-])C)c1ccccc1
InChI:   InChI=1/C14H10N2O3/c1-8-11-12(10(17)7-15-8)14(19)16(13(11)18)9-5-3-2-4-6-9/h2-7,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.245 g/mol  logS: -2.68795  SlogP: 1.75352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00518668  Sterimol/B1: 1.97251  Sterimol/B2: 2.15314  Sterimol/B3: 2.5128
  Sterimol/B4: 7.72004  Sterimol/L: 13.5132 
 
 Surface and Volume Properties
  Accessible surface: 435.643  Positive charged surface: 246.414  Negative charged surface: 189.229  Volume: 225.5
  Hydrophobic surface: 291.032  Hydrophilic surface: 144.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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.