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PUBCHEM-ZINC05523980

 MMsINC code: MMs03296951
Type: Neutral
Formula: C11H20ClN5
SMILES:   Clc1nc(nc(n1)NCC)NCCCCCC
InChI:   InChI=1/C11H20ClN5/c1-3-5-6-7-8-14-11-16-9(12)15-10(17-11)13-4-2/h3-8H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.769 g/mol  logS: -4.98448  SlogP: 2.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014107  Sterimol/B1: 2.37522  Sterimol/B2: 2.37569  Sterimol/B3: 2.58625
  Sterimol/B4: 6.53191  Sterimol/L: 19.385 
 
 Surface and Volume Properties
  Accessible surface: 550.327  Positive charged surface: 391.232  Negative charged surface: 159.095  Volume: 256.25
  Hydrophobic surface: 396.655  Hydrophilic surface: 153.672
 
 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.