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CHEMBLOCK-ZINC02473921

 MMsINC code: MMs00531858
Type: Neutral
Formula: C10H10ClN3O
SMILES:   Clc1cc(OC(n2ncnc2)C)ccc1
InChI:   InChI=1/C10H10ClN3O/c1-8(14-7-12-6-13-14)15-10-4-2-3-9(11)5-10/h2-8H,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.663 g/mol  logS: -2.66434  SlogP: 2.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649771  Sterimol/B1: 2.26  Sterimol/B2: 2.41197  Sterimol/B3: 3.84554
  Sterimol/B4: 5.87966  Sterimol/L: 13.7117 
 
 Surface and Volume Properties
  Accessible surface: 419.455  Positive charged surface: 236.663  Negative charged surface: 182.792  Volume: 201.25
  Hydrophobic surface: 325.163  Hydrophilic surface: 94.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.