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ASINEX-ZINC04487196

 MMsINC code: MMs00340789
Type: Neutral
Formula: C11H12ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)CNCC
InChI:   InChI=1/C11H12ClN3O/c1-2-13-7-10-14-11(15-16-10)8-3-5-9(12)6-4-8/h3-6,13H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.69 g/mol  logS: -3.98573  SlogP: 2.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449836  Sterimol/B1: 2.24425  Sterimol/B2: 3.28378  Sterimol/B3: 4.32127
  Sterimol/B4: 4.64676  Sterimol/L: 16.5427 
 
 Surface and Volume Properties
  Accessible surface: 469.215  Positive charged surface: 257.834  Negative charged surface: 211.381  Volume: 217.75
  Hydrophobic surface: 368.554  Hydrophilic surface: 100.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00340790
ASINEX-ZINC04487196