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IBS-ZINC04933598

 MMsINC code: MMs01907720
Type: Neutral
Formula: C20H16ClF2N3O2
SMILES:   Clc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(F)cc3)C2=O)cc1F
InChI:   InChI=1/C20H16ClF2N3O2/c21-14-7-6-13(10-15(14)23)26-19(27)16-17(11-2-4-12(22)5-3-11)24-8-1-9-25(24)18(16)20(26)28/h2-7,10,16-18H,1,8-9H2/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.816 g/mol  logS: -4.79903  SlogP: 3.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10264  Sterimol/B1: 2.80305  Sterimol/B2: 3.61902  Sterimol/B3: 4.9884
  Sterimol/B4: 6.21242  Sterimol/L: 16.4025 
 
 Surface and Volume Properties
  Accessible surface: 575.017  Positive charged surface: 275.833  Negative charged surface: 299.184  Volume: 333.75
  Hydrophobic surface: 501.915  Hydrophilic surface: 73.102
 
 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.