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ASINEX-ZINC00851874

 MMsINC code: MMs00192946
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1ccc(-n2nc(C)c(\C=C/3\C(=NN(C\3=O)c3ccc(F)cc3)C)c2O)cc1
InChI:   InChI=1/C21H16ClFN4O2/c1-12-18(20(28)26(24-12)16-7-3-14(22)4-8-16)11-19-13(2)25-27(21(19)29)17-9-5-15(23)6-10-17/h3-11,28H,1-2H3/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.836 g/mol  logS: -5.90441  SlogP: 4.48492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960688  Sterimol/B1: 2.34968  Sterimol/B2: 2.38781  Sterimol/B3: 6.093
  Sterimol/B4: 9.55923  Sterimol/L: 16.5458 
 
 Surface and Volume Properties
  Accessible surface: 663.749  Positive charged surface: 331.355  Negative charged surface: 332.394  Volume: 363
  Hydrophobic surface: 585.9  Hydrophilic surface: 77.849
 
 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.