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ENAMINE-ZINC04218642

 MMsINC code: MMs01535634
Type: Neutral
Formula: C13H11N2O3-
SMILES:   O=C(C(=O)[O-])c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C13H12N2O3/c1-8-11(12(16)13(17)18)9(2)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=83.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.242 g/mol  logS: -2.72677  SlogP: 0.42174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316057  Sterimol/B1: 2.40592  Sterimol/B2: 2.4931  Sterimol/B3: 3.15461
  Sterimol/B4: 6.49671  Sterimol/L: 14.2193 
 
 Surface and Volume Properties
  Accessible surface: 445.857  Positive charged surface: 207.874  Negative charged surface: 237.982  Volume: 227.625
  Hydrophobic surface: 317.478  Hydrophilic surface: 128.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01535635
ENAMINE-ZINC04218642