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ASINEX-ZINC00350641

 MMsINC code: MMs00122514
Type: Neutral
Formula: C13H22ClN5
SMILES:   Clc1nc(nc(n1)NC(C)(C)C)N1CCC(CC1)C
InChI:   InChI=1/C13H22ClN5/c1-9-5-7-19(8-6-9)12-16-10(14)15-11(17-12)18-13(2,3)4/h9H,5-8H2,1-4H3,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.38371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.807 g/mol  logS: -4.96458  SlogP: 2.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515516  Sterimol/B1: 3.17605  Sterimol/B2: 3.4847  Sterimol/B3: 3.62528
  Sterimol/B4: 6.62958  Sterimol/L: 15.7569 
 
 Surface and Volume Properties
  Accessible surface: 530.939  Positive charged surface: 364.096  Negative charged surface: 166.844  Volume: 275.375
  Hydrophobic surface: 392.331  Hydrophilic surface: 138.608
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.