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PUBCHEM-ZINC03817007

 MMsINC code: MMs03077192
Type: Neutral
Formula: C19H18Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1-c1nc(nc(N)c1CN)-c1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.285 g/mol  logS: -6.63498  SlogP: 4.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395092  Sterimol/B1: 3.49132  Sterimol/B2: 4.20976  Sterimol/B3: 4.27905
  Sterimol/B4: 7.69636  Sterimol/L: 16.6677 
 
 Surface and Volume Properties
  Accessible surface: 637.512  Positive charged surface: 390.261  Negative charged surface: 240.931  Volume: 357.25
  Hydrophobic surface: 474.833  Hydrophilic surface: 162.679
 
 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


MMs03077193
PUBCHEM-ZINC03817007