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PUBCHEM-ZINC05883251

 MMsINC code: MMs03427313
Type: Neutral
Formula: C16H22ClN7
SMILES:   Clc1ccc(cc1N=NN(CCC)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C16H22ClN7/c1-4-8-24(3)23-22-13-9-10(6-7-11(13)17)14-12(5-2)20-16(19)21-15(14)18/h6-7,9H,4-5,8H2,1-3H3,(H4,18,19,20,21)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.854 g/mol  logS: -4.68912  SlogP: 3.86427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166571  Sterimol/B1: 2.17377  Sterimol/B2: 4.61915  Sterimol/B3: 5.53093
  Sterimol/B4: 9.63562  Sterimol/L: 14.6982 
 
 Surface and Volume Properties
  Accessible surface: 635.755  Positive charged surface: 442.561  Negative charged surface: 192.045  Volume: 333.375
  Hydrophobic surface: 425.771  Hydrophilic surface: 209.984
 
 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.