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ENAMINE-ZINC03278088

 MMsINC code: MMs01346380
Type: Ionized
Formula: C12H10ClN2O2-
SMILES:   Clc1n(nc(C)c1C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.677 g/mol  logS: -3.07162  SlogP: 1.52312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137947  Sterimol/B1: 2.56853  Sterimol/B2: 3.57455  Sterimol/B3: 3.88905
  Sterimol/B4: 6.358  Sterimol/L: 12.2216 
 
 Surface and Volume Properties
  Accessible surface: 441.086  Positive charged surface: 214.664  Negative charged surface: 226.422  Volume: 224
  Hydrophobic surface: 339.665  Hydrophilic surface: 101.421
 
 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:


MMs01346379
ENAMINE-ZINC03278088