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PUBCHEM-ZINC05932779

 MMsINC code: MMs03450714
Type: Ionized
Formula: C19H18F2N3O4-
SMILES:   Fc1c2N(C=C(C(=O)[O-])C(=O)c2cc(F)c1N1CC2NCCOC2C1)C1CC1
InChI:   InChI=1/C19H19F2N3O4/c20-12-5-10-16(24(9-1-2-9)6-11(18(10)25)19(26)27)15(21)17(12)23-7-13-14(8-23)28-4-3-22-13/h5-6,9,13-14,22H,1-4,7-8H2,(H,26,27)/p-1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.366 g/mol  logS: -3.5815  SlogP: -0.0593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034242  Sterimol/B1: 2.53217  Sterimol/B2: 3.09647  Sterimol/B3: 3.30817
  Sterimol/B4: 8.1665  Sterimol/L: 17.7174 
 
 Surface and Volume Properties
  Accessible surface: 588.287  Positive charged surface: 387.054  Negative charged surface: 201.232  Volume: 331
  Hydrophobic surface: 380.213  Hydrophilic surface: 208.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03450713
PUBCHEM-ZINC05932779