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PUBCHEM-ZINC05886868

 MMsINC code: MMs03429398
Type: Neutral
Formula: C18H26ClN7O
SMILES:   Clc1ccc(cc1N=NN(CC(C)C)CCO)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C18H26ClN7O/c1-4-14-16(17(20)23-18(21)22-14)12-5-6-13(19)15(9-12)24-25-26(7-8-27)10-11(2)3/h5-6,9,11,27H,4,7-8,10H2,1-3H3,(H4,20,21,22,23)/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.907 g/mol  logS: -4.68835  SlogP: 3.47277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168476  Sterimol/B1: 2.5092  Sterimol/B2: 4.89396  Sterimol/B3: 7.1438
  Sterimol/B4: 7.68797  Sterimol/L: 15.0528 
 
 Surface and Volume Properties
  Accessible surface: 679.893  Positive charged surface: 474.688  Negative charged surface: 204.4  Volume: 370.75
  Hydrophobic surface: 414.256  Hydrophilic surface: 265.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.