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PUBCHEM-ZINC02009971

 MMsINC code: MMs02848494
Type: Neutral
Formula: C8H14ClN5
SMILES:   Clc1nc(nc(n1)NC)NC(CC)C
InChI:   InChI=1/C8H14ClN5/c1-4-5(2)11-8-13-6(9)12-7(10-3)14-8/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.688 g/mol  logS: -3.43882  SlogP: 1.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923275  Sterimol/B1: 2.13989  Sterimol/B2: 3.28119  Sterimol/B3: 4.39284
  Sterimol/B4: 6.54263  Sterimol/L: 13.0037 
 
 Surface and Volume Properties
  Accessible surface: 444.516  Positive charged surface: 301.075  Negative charged surface: 143.442  Volume: 203.875
  Hydrophobic surface: 308.804  Hydrophilic surface: 135.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.