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CHEMBLOCK-ZINC01424813

 MMsINC code: MMs00520427
Type: Neutral
Formula: C20H17ClFN3O2
SMILES:   Clc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(F)cc3)C2=O)ccc1
InChI:   InChI=1/C20H17ClFN3O2/c21-13-3-1-4-15(11-13)25-19(26)16-17(12-5-7-14(22)8-6-12)23-9-2-10-24(23)18(16)20(25)27/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.826 g/mol  logS: -4.50405  SlogP: 3.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095119  Sterimol/B1: 2.38661  Sterimol/B2: 5.20805  Sterimol/B3: 5.23378
  Sterimol/B4: 5.67576  Sterimol/L: 15.456 
 
 Surface and Volume Properties
  Accessible surface: 585.845  Positive charged surface: 296.17  Negative charged surface: 289.675  Volume: 334.75
  Hydrophobic surface: 517.254  Hydrophilic surface: 68.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.