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NCID-ZINC01634298

 MMsINC code: MMs02278347
Type: Neutral
Formula: C12H19Cl2N3
SMILES:   Clc1nc(nc(Cl)c1)N(CCCC)CCCC
InChI:   InChI=1/C12H19Cl2N3/c1-3-5-7-17(8-6-4-2)12-15-10(13)9-11(14)16-12/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.211 g/mol  logS: -4.99639  SlogP: 4.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954061  Sterimol/B1: 2.18349  Sterimol/B2: 2.9934  Sterimol/B3: 4.04831
  Sterimol/B4: 8.63445  Sterimol/L: 13.528 
 
 Surface and Volume Properties
  Accessible surface: 534.417  Positive charged surface: 309.12  Negative charged surface: 225.298  Volume: 266.625
  Hydrophobic surface: 453.932  Hydrophilic surface: 80.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.