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NCID-ZINC01555799

 MMsINC code: MMs02219415
Type: Tautomer
Formula: C17H22Cl4N4
SMILES:   Clc1cc2nc(nc(NCCN(C(C)C)C(C)C)c2cc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C17H22Cl4N4/c1-10(2)25(11(3)4)8-7-22-15-13-6-5-12(18)9-14(13)23-16(24-15)17(19,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.203 g/mol  logS: -6.3963  SlogP: 5.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701135  Sterimol/B1: 3.83097  Sterimol/B2: 4.01807  Sterimol/B3: 4.21401
  Sterimol/B4: 7.50042  Sterimol/L: 16.7009 
 
 Surface and Volume Properties
  Accessible surface: 646.786  Positive charged surface: 282.172  Negative charged surface: 358.872  Volume: 368.875
  Hydrophobic surface: 380.214  Hydrophilic surface: 266.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02219414
NCID-ZINC01555799