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NCID-ZINC04522313

 MMsINC code: MMs02389076
Type: Neutral
Formula: C8H7ClN2O
SMILES:   Clc1cc2N(C)C(Oc2cc1)=N
InChI:   InChI=1/C8H7ClN2O/c1-11-6-4-5(9)2-3-7(6)12-8(11)10/h2-4,10H,1H3/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.61 g/mol  logS: -2.99142  SlogP: 2.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016269  Sterimol/B1: 1.61756  Sterimol/B2: 2.37464  Sterimol/B3: 2.37545
  Sterimol/B4: 6.51196  Sterimol/L: 10.5449 
 
 Surface and Volume Properties
  Accessible surface: 351.013  Positive charged surface: 195.303  Negative charged surface: 155.71  Volume: 160.875
  Hydrophobic surface: 269.083  Hydrophilic surface: 81.93
 
 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.