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PUBCHEM-ZINC05886844

 MMsINC code: MMs03429379
Type: Neutral
Formula: C15H20ClN7
SMILES:   Clc1ccc(cc1N=NN(CC)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C15H20ClN7/c1-4-11-13(14(17)20-15(18)19-11)9-6-7-10(16)12(8-9)21-22-23(3)5-2/h6-8H,4-5H2,1-3H3,(H4,17,18,19,20)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.827 g/mol  logS: -4.48735  SlogP: 3.47417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178546  Sterimol/B1: 2.31085  Sterimol/B2: 5.15042  Sterimol/B3: 5.8139
  Sterimol/B4: 7.42262  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 601.23  Positive charged surface: 415.318  Negative charged surface: 184.531  Volume: 312.875
  Hydrophobic surface: 391.54  Hydrophilic surface: 209.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.