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CHEMDIV-ZINC05139138

 MMsINC code: MMs00991344
Type: Neutral
Formula: C18H11Cl3N4O
SMILES:   Clc1cc(Cl)ccc1CN1C=Nc2n(ncc2C1=O)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H11Cl3N4O/c19-12-3-5-14(6-4-12)25-17-15(8-23-25)18(26)24(10-22-17)9-11-1-2-13(20)7-16(11)21/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.672 g/mol  logS: -6.41768  SlogP: 5.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710293  Sterimol/B1: 4.24382  Sterimol/B2: 4.31396  Sterimol/B3: 4.42407
  Sterimol/B4: 5.40959  Sterimol/L: 17.702 
 
 Surface and Volume Properties
  Accessible surface: 590.736  Positive charged surface: 241.208  Negative charged surface: 349.527  Volume: 334
  Hydrophobic surface: 518.034  Hydrophilic surface: 72.702
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.