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ASINEX-ZINC06677789

 MMsINC code: MMs00442171
Type: Ionized
Formula: C11H8ClN2O2-
SMILES:   Clc1ccc(cc1)-c1n(nc(c1)C(=O)[O-])C
InChI:   InChI=1/C11H9ClN2O2/c1-14-10(6-9(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.65 g/mol  logS: -3.22717  SlogP: 1.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935133  Sterimol/B1: 2.05997  Sterimol/B2: 2.16601  Sterimol/B3: 3.75266
  Sterimol/B4: 6.47141  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 425.784  Positive charged surface: 196.237  Negative charged surface: 229.547  Volume: 206.25
  Hydrophobic surface: 312.426  Hydrophilic surface: 113.358
 
 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:


MMs00442170
ASINEX-ZINC06677789