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ENAMINE-ZINC05427937

 MMsINC code: MMs01611801
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccc(cc1)CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C20H16ClN5O2/c21-15-8-6-14(7-9-15)10-22-18(27)12-25-13-23-19-17(20(25)28)11-24-26(19)16-4-2-1-3-5-16/h1-9,11,13H,10,12H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.12167  SlogP: 3.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325371  Sterimol/B1: 2.64119  Sterimol/B2: 3.01229  Sterimol/B3: 3.97047
  Sterimol/B4: 7.06662  Sterimol/L: 21.6469 
 
 Surface and Volume Properties
  Accessible surface: 659.079  Positive charged surface: 353.764  Negative charged surface: 305.315  Volume: 354.625
  Hydrophobic surface: 535.932  Hydrophilic surface: 123.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.