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NCID-ZINC01615400

 MMsINC code: MMs02265069
Type: Neutral
Formula: C7H5ClN2O2
SMILES:   Clc1cc2nc(oc2cc1O)N
InChI:   InChI=1/C7H5ClN2O2/c8-3-1-4-6(2-5(3)11)12-7(9)10-4/h1-2,11H,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.582 g/mol  logS: -2.70985  SlogP: 1.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538142  Sterimol/B1: 2.12975  Sterimol/B2: 2.21732  Sterimol/B3: 2.56169
  Sterimol/B4: 5.34128  Sterimol/L: 11.2237 
 
 Surface and Volume Properties
  Accessible surface: 340.031  Positive charged surface: 180.682  Negative charged surface: 159.349  Volume: 145.25
  Hydrophobic surface: 166.382  Hydrophilic surface: 173.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.