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AURORAFEINCHEMIE-ZINC06667007

 MMsINC code: MMs00479449
Type: Neutral
Formula: C15H10N2O2
SMILES:   OC(=O)c1c2nc(cnc2ccc1)-c1ccccc1
InChI:   InChI=1/C15H10N2O2/c18-15(19)11-7-4-8-12-14(11)17-13(9-16-12)10-5-2-1-3-6-10/h1-9H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -3.04866  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000453593  Sterimol/B1: 2.17448  Sterimol/B2: 2.1895  Sterimol/B3: 4.65475
  Sterimol/B4: 5.21468  Sterimol/L: 13.9445 
 
 Surface and Volume Properties
  Accessible surface: 451.092  Positive charged surface: 254.561  Negative charged surface: 190.995  Volume: 235.25
  Hydrophobic surface: 325.351  Hydrophilic surface: 125.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00479450
AURORAFEINCHEMIE-ZINC06667007