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CHEMDIV-ZINC05051502

 MMsINC code: MMs00983558
Type: Neutral
Formula: C16H12FN5O
SMILES:   Fc1ccc(cc1)-c1n2N=C(NCc3occc3)C=Cc2nn1
InChI:   InChI=1/C16H12FN5O/c17-12-5-3-11(4-6-12)16-20-19-15-8-7-14(21-22(15)16)18-10-13-2-1-9-23-13/h1-9H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.304 g/mol  logS: -5.2168  SlogP: 2.9218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310348  Sterimol/B1: 3.03205  Sterimol/B2: 3.52018  Sterimol/B3: 4.22063
  Sterimol/B4: 7.78608  Sterimol/L: 15.44 
 
 Surface and Volume Properties
  Accessible surface: 537.873  Positive charged surface: 257.222  Negative charged surface: 280.651  Volume: 276.875
  Hydrophobic surface: 446.555  Hydrophilic surface: 91.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.