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PUBCHEM-ZINC05342389

 MMsINC code: MMs03244858
Type: Neutral
Formula: C8H8ClN3O
SMILES:   Clc1cc2nonc2cc1N(C)C
InChI:   InChI=1/C8H8ClN3O/c1-12(2)8-4-7-6(3-5(8)9)10-13-11-7/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.625 g/mol  logS: -2.50123  SlogP: 1.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171434  Sterimol/B1: 2.39106  Sterimol/B2: 3.66858  Sterimol/B3: 4.75217
  Sterimol/B4: 5.34036  Sterimol/L: 10.4988 
 
 Surface and Volume Properties
  Accessible surface: 359.72  Positive charged surface: 214.364  Negative charged surface: 145.356  Volume: 167.5
  Hydrophobic surface: 257.402  Hydrophilic surface: 102.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.