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COMGENEX-ZINC06771649

 MMsINC code: MMs01204634
Type: Ionized
Formula: C12H10ClN2O2-
SMILES:   Clc1ccccc1-n1nc(C)c(C(=O)[O-])c1C
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.677 g/mol  logS: -3.12971  SlogP: 1.50604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606095  Sterimol/B1: 2.41739  Sterimol/B2: 2.74853  Sterimol/B3: 3.88369
  Sterimol/B4: 6.35214  Sterimol/L: 13.0398 
 
 Surface and Volume Properties
  Accessible surface: 435.651  Positive charged surface: 201.322  Negative charged surface: 234.33  Volume: 222.125
  Hydrophobic surface: 343.628  Hydrophilic surface: 92.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01204633
COMGENEX-ZINC06771649