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APOLLO-ZINC00161320

 MMsINC code: MMs00046157
Type: Ionized
Formula: C10H7N2O3-
SMILES:   Oc1nnc(c2c1cccc2)CC(=O)[O-]
InChI:   InChI=1/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=34.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.177 g/mol  logS: -2.39099  SlogP: -0.37223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688028  Sterimol/B1: 2.5648  Sterimol/B2: 2.72398  Sterimol/B3: 3.64847
  Sterimol/B4: 7.04919  Sterimol/L: 10.0062 
 
 Surface and Volume Properties
  Accessible surface: 368.384  Positive charged surface: 162.557  Negative charged surface: 195.346  Volume: 175.375
  Hydrophobic surface: 188.28  Hydrophilic surface: 180.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00046156
APOLLO-ZINC00161320