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MAYBRIDGE-ZINC01047230

 MMsINC code: MMs02156847
Type: Neutral
Formula: C16H20Cl3N5O
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(NC(=O)NN(C)C)cc1C(C)(C)C
InChI:   InChI=1/C16H20Cl3N5O/c1-16(2,3)12-8-13(20-15(25)22-23(4)5)21-24(12)14-10(18)6-9(17)7-11(14)19/h6-8H,1-5H3,(H2,20,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1754.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.729 g/mol  logS: -4.7878  SlogP: 4.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574251  Sterimol/B1: 2.19746  Sterimol/B2: 2.89102  Sterimol/B3: 4.25673
  Sterimol/B4: 9.04002  Sterimol/L: 16.4542 
 
 Surface and Volume Properties
  Accessible surface: 598.572  Positive charged surface: 357.593  Negative charged surface: 240.979  Volume: 333
  Hydrophobic surface: 476.347  Hydrophilic surface: 122.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.