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PUBCHEM-ZINC03814853

MMsINC code: MMs03077028

Type: Neutral
Formula: C19H22ClN5O3
SMILES:   Clc1c2c(nc(nc2N)N)ccc1N(Cc1cc(OC)c(OC)c(OC)c1)C
InChI:   InChI=1/C19H22ClN5O3/c1-25(9-10-7-13(26-2)17(28-4)14(8-10)27-3)12-6-5-11-15(16(12)20)18(21)24-19(22)23-11/h5-8H,9H2,1-4H3,(H4,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.87 g/mol  logS: -5.06992  SlogP: 3.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044098  Sterimol/B1: 2.37793  Sterimol/B2: 3.72449  Sterimol/B3: 4.34687
  Sterimol/B4: 7.87444  Sterimol/L: 19.0276 
 
 Surface and Volume Properties
  Accessible surface: 649.046  Positive charged surface: 509.344  Negative charged surface: 134.799  Volume: 364.375
  Hydrophobic surface: 449.689  Hydrophilic surface: 199.357
 
 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: no related molecules available.