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PUBCHEM-ZINC05886854

 MMsINC code: MMs03429386
Type: Neutral
Formula: C19H29ClN8
SMILES:   Clc1ccc(cc1N=NN(CCN(CC)CC)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C19H29ClN8/c1-5-15-17(18(21)24-19(22)23-15)13-8-9-14(20)16(12-13)25-26-27(4)10-11-28(6-2)7-3/h8-9,12H,5-7,10-11H2,1-4H3,(H4,21,22,23,24)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.95 g/mol  logS: -4.71245  SlogP: 3.79607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134265  Sterimol/B1: 2.42151  Sterimol/B2: 5.62113  Sterimol/B3: 7.6843
  Sterimol/B4: 7.70151  Sterimol/L: 15.8049 
 
 Surface and Volume Properties
  Accessible surface: 732.863  Positive charged surface: 522.898  Negative charged surface: 208.823  Volume: 396.5
  Hydrophobic surface: 498.215  Hydrophilic surface: 234.648
 
 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


MMs03429387
PUBCHEM-ZINC05886854