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ASINEX-ZINC00036085

 MMsINC code: MMs00061518
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1ccc(nc1)NC(OC)=O
InChI:   InChI=1/C7H7ClN2O2/c1-12-7(11)10-6-3-2-5(8)4-9-6/h2-4H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -1.4512  SlogP: 1.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104293  Sterimol/B1: 2.36423  Sterimol/B2: 2.38353  Sterimol/B3: 3.75239
  Sterimol/B4: 4.07761  Sterimol/L: 13.2388 
 
 Surface and Volume Properties
  Accessible surface: 368.716  Positive charged surface: 229.98  Negative charged surface: 138.736  Volume: 158.5
  Hydrophobic surface: 287.323  Hydrophilic surface: 81.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.