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CHEMBLOCK-ZINC01445821

 MMsINC code: MMs00528091
Type: Neutral
Formula: C17H17ClN4O3
SMILES:   Clc1ccccc1Cn1nc(nn1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C17H17ClN4O3/c1-23-14-8-12(9-15(24-2)16(14)25-3)17-19-21-22(20-17)10-11-6-4-5-7-13(11)18/h4-9H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.801 g/mol  logS: -4.56846  SlogP: 3.334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652491  Sterimol/B1: 2.14105  Sterimol/B2: 3.3346  Sterimol/B3: 4.59898
  Sterimol/B4: 9.39939  Sterimol/L: 16.5162 
 
 Surface and Volume Properties
  Accessible surface: 622.386  Positive charged surface: 418.28  Negative charged surface: 204.106  Volume: 324.75
  Hydrophobic surface: 538.28  Hydrophilic surface: 84.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.