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NCID-ZINC01582859

 MMsINC code: MMs02239820
Type: Neutral
Formula: C8H7ClN2O2
SMILES:   Clc1cc2N(C)C(Oc2cc1N)=O
InChI:   InChI=1/C8H7ClN2O2/c1-11-6-2-4(9)5(10)3-7(6)13-8(11)12/h2-3H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.609 g/mol  logS: -2.51154  SlogP: 1.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124592  Sterimol/B1: 2.0981  Sterimol/B2: 2.51283  Sterimol/B3: 3.86021
  Sterimol/B4: 4.71399  Sterimol/L: 10.9114 
 
 Surface and Volume Properties
  Accessible surface: 356.716  Positive charged surface: 203.703  Negative charged surface: 153.013  Volume: 164.375
  Hydrophobic surface: 231.923  Hydrophilic surface: 124.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.