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ASINEX-ZINC04487657

 MMsINC code: MMs00341270
Type: Neutral
Formula: C16H16ClN3O
SMILES:   Clc1ccc(OCCCn2nnc3c2cccc3)cc1C
InChI:   InChI=1/C16H16ClN3O/c1-12-11-13(7-8-14(12)17)21-10-4-9-20-16-6-3-2-5-15(16)18-19-20/h2-3,5-8,11H,4,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.777 g/mol  logS: -3.99192  SlogP: 4.12862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576461  Sterimol/B1: 2.48168  Sterimol/B2: 3.31341  Sterimol/B3: 4.48132
  Sterimol/B4: 5.50447  Sterimol/L: 17.7816 
 
 Surface and Volume Properties
  Accessible surface: 553.762  Positive charged surface: 287.279  Negative charged surface: 266.482  Volume: 287.75
  Hydrophobic surface: 488.06  Hydrophilic surface: 65.702
 
 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: no related molecules available.