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IFLAB-ZINC04243264

 MMsINC code: MMs02028401
Type: Neutral
Formula: C6H9ClN4
SMILES:   Clc1nc(NCC)c(N)cn1
InChI:   InChI=1/C6H9ClN4/c1-2-9-5-4(8)3-10-6(7)11-5/h3H,2,8H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.619 g/mol  logS: -1.77958  SlogP: 1.144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284387  Sterimol/B1: 2.37503  Sterimol/B2: 2.37613  Sterimol/B3: 3.95604
  Sterimol/B4: 5.77719  Sterimol/L: 10.7601 
 
 Surface and Volume Properties
  Accessible surface: 359.718  Positive charged surface: 228.309  Negative charged surface: 131.409  Volume: 154.125
  Hydrophobic surface: 227.614  Hydrophilic surface: 132.104
 
 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.