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PUBCHEM-ZINC05930093

 MMsINC code: MMs03448899
Type: Neutral
Formula: C18H20ClF2N3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NC(C1)C)C)CCF
InChI:   InChI=1/C18H20ClF2N3O3/c1-9-6-24(7-10(2)22-9)16-13(21)5-11-15(14(16)19)23(4-3-20)8-12(17(11)25)18(26)27/h5,8-10,22H,3-4,6-7H2,1-2H3,(H,26,27)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.825 g/mol  logS: -3.89461  SlogP: 2.6064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10828  Sterimol/B1: 2.39986  Sterimol/B2: 4.19823  Sterimol/B3: 6.01674
  Sterimol/B4: 6.33182  Sterimol/L: 15.9549 
 
 Surface and Volume Properties
  Accessible surface: 577.822  Positive charged surface: 367.38  Negative charged surface: 210.441  Volume: 334.875
  Hydrophobic surface: 341.511  Hydrophilic surface: 236.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.