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CHEMBLOCK-ZINC04693786

 MMsINC code: MMs00569888
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)=193.241 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: 0.310902  Sterimol/B1: 3.08703  Sterimol/B2: 3.31328  Sterimol/B3: 5.40666
  Sterimol/B4: 7.74285  Sterimol/L: 13.2943 
 
 Surface and Volume Properties
  Accessible surface: 540.297  Positive charged surface: 285.524  Negative charged surface: 254.774  Volume: 325.125
  Hydrophobic surface: 485.454  Hydrophilic surface: 54.843
 
 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.