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ENAMINE-ZINC03292900

 MMsINC code: MMs01354230
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(OCC(=O)Nc2n(nc(c2)C)-c2nc(cc(n2)C)C)cc1C
InChI:   InChI=1/C19H20ClN5O2/c1-11-7-15(5-6-16(11)20)27-10-18(26)23-17-9-14(4)24-25(17)19-21-12(2)8-13(3)22-19/h5-9H,10H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.23639  SlogP: 3.56688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00768691  Sterimol/B1: 2.51106  Sterimol/B2: 2.51381  Sterimol/B3: 6.32148
  Sterimol/B4: 6.45127  Sterimol/L: 19.0067 
 
 Surface and Volume Properties
  Accessible surface: 678.352  Positive charged surface: 383.958  Negative charged surface: 294.395  Volume: 360.25
  Hydrophobic surface: 600.51  Hydrophilic surface: 77.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.