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PUBCHEM-ZINC06072442

 MMsINC code: MMs03525280
Type: Neutral
Formula: C11H14Cl3N5
SMILES:   Clc1nc(c2ncn(c2n1)C)CN(CCCl)CCCl
InChI:   InChI=1/C11H14Cl3N5/c1-18-7-15-9-8(16-11(14)17-10(9)18)6-19(4-2-12)5-3-13/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.627 g/mol  logS: -4.25691  SlogP: 2.9219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116433  Sterimol/B1: 3.38856  Sterimol/B2: 3.963  Sterimol/B3: 5.2957
  Sterimol/B4: 6.32036  Sterimol/L: 14.7365 
 
 Surface and Volume Properties
  Accessible surface: 532.533  Positive charged surface: 290.178  Negative charged surface: 242.354  Volume: 269
  Hydrophobic surface: 344.83  Hydrophilic surface: 187.703
 
 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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Ions/Tautomers related molecules: no related molecules available.