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ENAMINE-ZINC04485105

 MMsINC code: MMs01541271
Type: Neutral
Formula: C17H15FN3O3+
SMILES:   Fc1ccc(cc1)CNC(=O)COC(=O)c1[nH+]c2n(c1)C=CC=C2
InChI:   InChI=1/C17H14FN3O3/c18-13-6-4-12(5-7-13)9-19-16(22)11-24-17(23)14-10-21-8-2-1-3-15(21)20-14/h1-8,10H,9,11H2,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.323 g/mol  logS: -3.36143  SlogP: 1.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264296  Sterimol/B1: 2.56483  Sterimol/B2: 3.64124  Sterimol/B3: 3.64949
  Sterimol/B4: 6.16671  Sterimol/L: 20.304 
 
 Surface and Volume Properties
  Accessible surface: 593.126  Positive charged surface: 375.763  Negative charged surface: 217.362  Volume: 299.75
  Hydrophobic surface: 420.109  Hydrophilic surface: 173.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01541272
ENAMINE-ZINC04485105