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CHEMBLOCK-ZINC01068250

 MMsINC code: MMs00513012
Type: Neutral
Formula: C19H20ClN5O4
SMILES:   Clc1nc(nc(n1)Nc1cc(OC)ccc1OC)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C19H20ClN5O4/c1-26-11-5-7-15(28-3)13(9-11)21-18-23-17(20)24-19(25-18)22-14-10-12(27-2)6-8-16(14)29-4/h5-10H,1-4H3,(H2,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=76.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.853 g/mol  logS: -6.43187  SlogP: 4.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125037  Sterimol/B1: 2.64302  Sterimol/B2: 2.81513  Sterimol/B3: 3.08764
  Sterimol/B4: 9.31533  Sterimol/L: 16.8628 
 
 Surface and Volume Properties
  Accessible surface: 692.49  Positive charged surface: 508.269  Negative charged surface: 184.221  Volume: 368.625
  Hydrophobic surface: 569.466  Hydrophilic surface: 123.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.