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PUBCHEM-ZINC05975135

 MMsINC code: MMs03470806
Type: Tautomer
Formula: C17H12FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cn1)C(=O)CC(=O)c1ncccn1
InChI:   InChI=1/C17H12FN3O3/c18-12-4-2-11(3-5-12)8-16-21-10-15(24-16)13(22)9-14(23)17-19-6-1-7-20-17/h1-7,10H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.299 g/mol  logS: -3.30282  SlogP: 2.65017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503843  Sterimol/B1: 3.28443  Sterimol/B2: 3.65926  Sterimol/B3: 3.69908
  Sterimol/B4: 6.99818  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 572.503  Positive charged surface: 373.117  Negative charged surface: 199.386  Volume: 288.5
  Hydrophobic surface: 454.747  Hydrophilic surface: 117.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03470805
PUBCHEM-ZINC05975135