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ASINEX-ZINC00303935

 MMsINC code: MMs00114557
Type: Neutral
Formula: C7H7ClN2O
SMILES:   Clc1ccc(nc1)NC(=O)C
InChI:   InChI=1/C7H7ClN2O/c1-5(11)10-7-3-2-6(8)4-9-7/h2-4H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.599 g/mol  logS: -1.38174  SlogP: 1.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132477  Sterimol/B1: 2.19711  Sterimol/B2: 2.52962  Sterimol/B3: 3.78392
  Sterimol/B4: 3.8887  Sterimol/L: 12.1736 
 
 Surface and Volume Properties
  Accessible surface: 350.596  Positive charged surface: 188.157  Negative charged surface: 162.439  Volume: 148
  Hydrophobic surface: 278.882  Hydrophilic surface: 71.714
 
 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.