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CHEMSTAR-ZINC00752642

 MMsINC code: MMs01076452
Type: Neutral
Formula: C10H9ClN2O
SMILES:   Clc1ccc(-n2nc(cc2O)C)cc1
InChI:   InChI=1/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.648 g/mol  logS: -2.53578  SlogP: 2.53972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431448  Sterimol/B1: 2.52799  Sterimol/B2: 2.85478  Sterimol/B3: 3.08965
  Sterimol/B4: 5.27253  Sterimol/L: 13.6046 
 
 Surface and Volume Properties
  Accessible surface: 403.303  Positive charged surface: 190.535  Negative charged surface: 212.769  Volume: 188.125
  Hydrophobic surface: 348.417  Hydrophilic surface: 54.886
 
 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.