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CHEMDIV-ZINC06868591

 MMsINC code: MMs01049696
Type: Neutral
Formula: C20H20ClN5O3
SMILES:   Clc1ccc(nc1)NC(=O)C1CCCN(C1)c1onc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20ClN5O3/c1-28-16-7-4-13(5-8-16)18-24-20(29-25-18)26-10-2-3-14(12-26)19(27)23-17-9-6-15(21)11-22-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.865 g/mol  logS: -6.02414  SlogP: 3.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193335  Sterimol/B1: 2.83527  Sterimol/B2: 3.21368  Sterimol/B3: 4.85463
  Sterimol/B4: 6.27841  Sterimol/L: 22.9946 
 
 Surface and Volume Properties
  Accessible surface: 691.574  Positive charged surface: 436.987  Negative charged surface: 254.587  Volume: 370.875
  Hydrophobic surface: 571.886  Hydrophilic surface: 119.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.