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PUBCHEM-ZINC05883022

 MMsINC code: MMs03427249
Type: Neutral
Formula: C19H25Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCCN(CCCC)C)C
InChI:   InChI=1/C19H25Cl2N7/c1-4-5-7-28(3)8-6-22-17-9-12(2)23-18(26-17)27-19-24-15-10-13(20)14(21)11-16(15)25-19/h9-11H,4-8H2,1-3H3,(H3,22,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.364 g/mol  logS: -6.36302  SlogP: 4.85552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133574  Sterimol/B1: 2.38878  Sterimol/B2: 4.31108  Sterimol/B3: 4.45319
  Sterimol/B4: 4.47215  Sterimol/L: 24.9836 
 
 Surface and Volume Properties
  Accessible surface: 730.904  Positive charged surface: 460.867  Negative charged surface: 270.038  Volume: 389.75
  Hydrophobic surface: 575.67  Hydrophilic surface: 155.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03427250
PUBCHEM-ZINC05883022