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KEYORGANICS-ZINC01395616

MMsINC code: MMs02102849

Type: Neutral
Formula: C15H8N2O3
SMILES:   O1c2c(cccc2)C(=O)c2cc3c(nc12)C=CNC3=O
InChI:   InChI=1/C15H8N2O3/c18-13-8-3-1-2-4-12(8)20-15-10(13)7-9-11(17-15)5-6-16-14(9)19/h1-7H,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.24 g/mol  logS: -3.75378  SlogP: 2.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00360675  Sterimol/B1: 2.097  Sterimol/B2: 2.61074  Sterimol/B3: 3.95581
  Sterimol/B4: 4.54688  Sterimol/L: 14.3576 
 
 Surface and Volume Properties
  Accessible surface: 447.735  Positive charged surface: 233.761  Negative charged surface: 213.975  Volume: 230.125
  Hydrophobic surface: 299.599  Hydrophilic surface: 148.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.