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ASINEX-ZINC01872267

 MMsINC code: MMs00259321
Type: Neutral
Formula: C14H16ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN1CCCCC1
InChI:   InChI=1/C14H16ClN3O/c15-12-6-4-11(5-7-12)14-16-13(19-17-14)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.755 g/mol  logS: -4.54362  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624206  Sterimol/B1: 2.42385  Sterimol/B2: 3.23322  Sterimol/B3: 4.27264
  Sterimol/B4: 4.9488  Sterimol/L: 16.543 
 
 Surface and Volume Properties
  Accessible surface: 507.265  Positive charged surface: 303.467  Negative charged surface: 203.798  Volume: 259.75
  Hydrophobic surface: 456.749  Hydrophilic surface: 50.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00259322
ASINEX-ZINC01872267