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NCID-ZINC01555747

 MMsINC code: MMs02219376
Type: Tautomer
Formula: C17H22Cl4N4
SMILES:   Clc1cc2c(nc(nc2NCCN(C(C)C)C(C)C)C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C17H22Cl4N4/c1-10(2)25(11(3)4)8-7-22-15-13-9-12(18)5-6-14(13)23-16(24-15)17(19,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.203 g/mol  logS: -6.3963  SlogP: 5.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731875  Sterimol/B1: 3.99569  Sterimol/B2: 4.30173  Sterimol/B3: 4.82264
  Sterimol/B4: 7.91273  Sterimol/L: 15.4922 
 
 Surface and Volume Properties
  Accessible surface: 638.608  Positive charged surface: 278.818  Negative charged surface: 355.701  Volume: 366.375
  Hydrophobic surface: 374.08  Hydrophilic surface: 264.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02219375
NCID-ZINC01555747