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ASINEX-ZINC04902940

 MMsINC code: MMs00399692
Type: Neutral
Formula: C8H12ClN5
SMILES:   Clc1nc(nc(n1)NCC)NCC=C
InChI:   InChI=1/C8H12ClN5/c1-3-5-11-8-13-6(9)12-7(14-8)10-4-2/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.672 g/mol  logS: -3.40607  SlogP: 1.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247461  Sterimol/B1: 2.12129  Sterimol/B2: 2.70514  Sterimol/B3: 2.745
  Sterimol/B4: 6.80052  Sterimol/L: 15.2433 
 
 Surface and Volume Properties
  Accessible surface: 451.279  Positive charged surface: 276.062  Negative charged surface: 175.217  Volume: 199.125
  Hydrophobic surface: 264.175  Hydrophilic surface: 187.104
 
 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.