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AURORAFEINCHEMIE-ZINC04244828

 MMsINC code: MMs00469063
Type: Neutral
Formula: C14H10N2O2
SMILES:   OC(=O)c1n[nH]c(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H10N2O2/c17-14(18)13-8-12(15-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=60.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -4.2163  SlogP: 2.9281  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.7665e-07  Sterimol/B1: 2.09759  Sterimol/B2: 2.09925  Sterimol/B3: 4.15447
  Sterimol/B4: 4.25049  Sterimol/L: 15.7851 
 
 Surface and Volume Properties
  Accessible surface: 455.003  Positive charged surface: 219.614  Negative charged surface: 224.318  Volume: 223.25
  Hydrophobic surface: 282.91  Hydrophilic surface: 172.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00469064
AURORAFEINCHEMIE-ZINC04244828