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PUBCHEM-ZINC00873463

 MMsINC code: MMs02740212
Type: Neutral
Formula: C15H12FN5O
SMILES:   Fc1ccc(cc1)C(=O)Cn1nc(nn1)-c1ccccc1N
InChI:   InChI=1/C15H12FN5O/c16-11-7-5-10(6-8-11)14(22)9-21-19-15(18-20-21)12-3-1-2-4-13(12)17/h1-8H,9,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.293 g/mol  logS: -4.03024  SlogP: 2.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533495  Sterimol/B1: 2.54458  Sterimol/B2: 3.17094  Sterimol/B3: 4.1256
  Sterimol/B4: 6.0415  Sterimol/L: 17.4471 
 
 Surface and Volume Properties
  Accessible surface: 515.783  Positive charged surface: 265.272  Negative charged surface: 250.511  Volume: 264.125
  Hydrophobic surface: 386.314  Hydrophilic surface: 129.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.