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TOSLAB-ZINC04478266

 MMsINC code: MMs03948886
Type: Ionized
Formula: C13H13N2O3-
SMILES:   O=C(n1ccnc1C)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C13H14N2O3/c1-7-14-4-5-15(7)12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-5,8-11H,6H2,1H3,(H,17,18)/p-1/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=56.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.258 g/mol  logS: -0.86364  SlogP: 0.01992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18797  Sterimol/B1: 2.60951  Sterimol/B2: 3.85726  Sterimol/B3: 4.06254
  Sterimol/B4: 5.95252  Sterimol/L: 11.4561 
 
 Surface and Volume Properties
  Accessible surface: 426.47  Positive charged surface: 275.439  Negative charged surface: 151.031  Volume: 225.25
  Hydrophobic surface: 290.886  Hydrophilic surface: 135.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03948885
TOSLAB-ZINC04478266