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NCID-ZINC01692156

 MMsINC code: MMs02323974
Type: Tautomer
Formula: C16H25Cl3N6
SMILES:   Clc1nc(nc(N2CCN(CC2)CCCl)c1)N1CCN(CC1)CCCl
InChI:   InChI=1/C16H25Cl3N6/c17-1-3-22-5-9-24(10-6-22)15-13-14(19)20-16(21-15)25-11-7-23(4-2-18)8-12-25/h13H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.777 g/mol  logS: -3.72513  SlogP: 1.8516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467236  Sterimol/B1: 3.29136  Sterimol/B2: 3.74835  Sterimol/B3: 4.24622
  Sterimol/B4: 8.25154  Sterimol/L: 19.7295 
 
 Surface and Volume Properties
  Accessible surface: 670.473  Positive charged surface: 429.986  Negative charged surface: 240.488  Volume: 361.625
  Hydrophobic surface: 469.527  Hydrophilic surface: 200.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02323973
NCID-ZINC01692156