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PUBCHEM-ZINC06753800

 MMsINC code: MMs03850659
Type: Tautomer
Formula: C19H20FN3O3
SMILES:   Fc1ccc(NC(=O)\C=C(\NNC(=O)C(OC)c2ccccc2)/C)cc1
InChI:   InChI=1/C19H20FN3O3/c1-13(12-17(24)21-16-10-8-15(20)9-11-16)22-23-19(25)18(26-2)14-6-4-3-5-7-14/h3-12,18,22H,1-2H3,(H,21,24)(H,23,25)/b13-12+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.385 g/mol  logS: -4.24108  SlogP: 2.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775581  Sterimol/B1: 2.16185  Sterimol/B2: 2.33045  Sterimol/B3: 6.02222
  Sterimol/B4: 8.41187  Sterimol/L: 18.2708 
 
 Surface and Volume Properties
  Accessible surface: 640.992  Positive charged surface: 376.684  Negative charged surface: 264.307  Volume: 334.25
  Hydrophobic surface: 544.735  Hydrophilic surface: 96.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03850658
PUBCHEM-ZINC06753800