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ASINEX-ZINC00194551

 MMsINC code: MMs00089501
Type: Neutral
Formula: C8H7ClN2O
SMILES:   Clc1cc2[nH]c(nc2cc1)CO
InChI:   InChI=1/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.61 g/mol  logS: -2.14171  SlogP: 1.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117177  Sterimol/B1: 2.37405  Sterimol/B2: 2.37607  Sterimol/B3: 3.32369
  Sterimol/B4: 4.58161  Sterimol/L: 12.2828 
 
 Surface and Volume Properties
  Accessible surface: 358.487  Positive charged surface: 195.015  Negative charged surface: 163.472  Volume: 158.875
  Hydrophobic surface: 251.873  Hydrophilic surface: 106.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.