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CHEMDIV-ZINC06721955

 MMsINC code: MMs01001620
Type: Neutral
Formula: C13H10N2O2
SMILES:   OC(=O)c1[nH]c2c(c1)ccc1c2nc(cc1)C
InChI:   InChI=1/C13H10N2O2/c1-7-2-3-8-4-5-9-6-10(13(16)17)15-12(9)11(8)14-7/h2-6,15H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -2.69903  SlogP: 2.72272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654168  Sterimol/B1: 2.09886  Sterimol/B2: 2.2364  Sterimol/B3: 2.51203
  Sterimol/B4: 7.33115  Sterimol/L: 12.9728 
 
 Surface and Volume Properties
  Accessible surface: 430.181  Positive charged surface: 235.71  Negative charged surface: 183.341  Volume: 209.25
  Hydrophobic surface: 291.746  Hydrophilic surface: 138.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01001621
CHEMDIV-ZINC06721955