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NCID-ZINC01622238

 MMsINC code: MMs02270064
Type: Neutral
Formula: C8H13ClN4
SMILES:   Clc1nc(nc(NCC)c1N)CC
InChI:   InChI=1/C8H13ClN4/c1-3-5-12-7(9)6(10)8(13-5)11-4-2/h3-4,10H2,1-2H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.673 g/mol  logS: -1.68316  SlogP: 1.70637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637837  Sterimol/B1: 2.05504  Sterimol/B2: 2.64609  Sterimol/B3: 3.40209
  Sterimol/B4: 7.43118  Sterimol/L: 11.2666 
 
 Surface and Volume Properties
  Accessible surface: 418.359  Positive charged surface: 272.353  Negative charged surface: 146.006  Volume: 188.125
  Hydrophobic surface: 272.299  Hydrophilic surface: 146.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.