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PUBCHEM-ZINC05886878

 MMsINC code: MMs03429406
Type: Neutral
Formula: C17H23ClN8
SMILES:   Clc1ccc(cc1N=NN1CCN(CC1)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C17H23ClN8/c1-3-13-15(16(19)22-17(20)21-13)11-4-5-12(18)14(10-11)23-24-26-8-6-25(2)7-9-26/h4-5,10H,3,6-9H2,1-2H3,(H4,19,20,21,22)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.88 g/mol  logS: -4.20687  SlogP: 2.76987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123541  Sterimol/B1: 2.32251  Sterimol/B2: 5.13381  Sterimol/B3: 6.11599
  Sterimol/B4: 7.50287  Sterimol/L: 17.1297 
 
 Surface and Volume Properties
  Accessible surface: 652.137  Positive charged surface: 482.907  Negative charged surface: 167.848  Volume: 351.625
  Hydrophobic surface: 461.741  Hydrophilic surface: 190.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03429407
PUBCHEM-ZINC05886878