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IBS-ZINC05218929

 MMsINC code: MMs01932444
Type: Neutral
Formula: C16H16ClN3O
SMILES:   Clc1cc2c3ncnc(NC4CCCCC4)c3oc2cc1
InChI:   InChI=1/C16H16ClN3O/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.777 g/mol  logS: -5.8617  SlogP: 4.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418349  Sterimol/B1: 2.97173  Sterimol/B2: 3.11933  Sterimol/B3: 3.53582
  Sterimol/B4: 6.5919  Sterimol/L: 17.3999 
 
 Surface and Volume Properties
  Accessible surface: 528.868  Positive charged surface: 340.514  Negative charged surface: 182.267  Volume: 276.125
  Hydrophobic surface: 441.448  Hydrophilic surface: 87.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.