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IFLAB-ZINC04479106

 MMsINC code: MMs02052585
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)Nc2ccccc2C)C3=O)ccc1
InChI:   InChI=1/C20H16ClN5O2/c1-13-5-2-3-8-17(13)24-18(27)11-25-12-22-19-16(20(25)28)10-23-26(19)15-7-4-6-14(21)9-15/h2-10,12H,11H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.3381  SlogP: 3.58842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797813  Sterimol/B1: 2.1242  Sterimol/B2: 5.17274  Sterimol/B3: 5.72881
  Sterimol/B4: 6.61995  Sterimol/L: 18.779 
 
 Surface and Volume Properties
  Accessible surface: 647.041  Positive charged surface: 345.649  Negative charged surface: 301.392  Volume: 351.125
  Hydrophobic surface: 540.686  Hydrophilic surface: 106.355
 
 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.