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ENAMINE-ZINC00856074

 MMsINC code: MMs01235784
Type: Neutral
Formula: C15H11F2N5O
SMILES:   Fc1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H11F2N5O/c16-11-7-5-10(6-8-11)15-19-21-22(20-15)9-14(23)18-13-4-2-1-3-12(13)17/h1-8H,9H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.283 g/mol  logS: -4.50152  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730021  Sterimol/B1: 2.28753  Sterimol/B2: 2.8923  Sterimol/B3: 5.06044
  Sterimol/B4: 6.13192  Sterimol/L: 17.2063 
 
 Surface and Volume Properties
  Accessible surface: 539.898  Positive charged surface: 267.336  Negative charged surface: 272.563  Volume: 267.625
  Hydrophobic surface: 437.996  Hydrophilic surface: 101.902
 
 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.