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AURORAFEINCHEMIE-ZINC04244828

 MMsINC code: MMs00469064
Type: Ionized
Formula: C14H9N2O2-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=70.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.238 g/mol  logS: -4.47675  SlogP: 1.5934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113155  Sterimol/B1: 2.50093  Sterimol/B2: 2.65661  Sterimol/B3: 4.18506
  Sterimol/B4: 4.19994  Sterimol/L: 15.4126 
 
 Surface and Volume Properties
  Accessible surface: 445.817  Positive charged surface: 198.738  Negative charged surface: 236.264  Volume: 219.125
  Hydrophobic surface: 292.716  Hydrophilic surface: 153.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00469063
AURORAFEINCHEMIE-ZINC04244828