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PUBCHEM-ZINC05882146

 MMsINC code: MMs03426936
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)C(=O)CC(=O)c1nc([nH]n1)C(C)C
InChI:   InChI=1/C19H18FN3O3/c1-11(2)18-21-19(23-22-18)16(25)10-15(24)17-8-7-14(26-17)9-12-3-5-13(20)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.49951  SlogP: 3.70667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344667  Sterimol/B1: 3.14195  Sterimol/B2: 3.9023  Sterimol/B3: 4.94645
  Sterimol/B4: 5.58619  Sterimol/L: 19.1295 
 
 Surface and Volume Properties
  Accessible surface: 640.761  Positive charged surface: 375.398  Negative charged surface: 265.364  Volume: 325.5
  Hydrophobic surface: 466.669  Hydrophilic surface: 174.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03426935
PUBCHEM-ZINC05882146