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IBS-ZINC04870168

 MMsINC code: MMs01903040
Type: Neutral
Formula: C13H12FN9O
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1\C=N\NC(=O)Cn1nc(nn1)N
InChI:   InChI=1/C13H12FN9O/c14-10-3-1-8(2-4-10)12-9(6-17-19-12)5-16-18-11(24)7-23-21-13(15)20-22-23/h1-6H,7H2,(H2,15,21)(H,17,19)(H,18,24)/b16-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.299 g/mol  logS: -2.858  SlogP: 0.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463091  Sterimol/B1: 2.82308  Sterimol/B2: 3.30799  Sterimol/B3: 3.73414
  Sterimol/B4: 6.80699  Sterimol/L: 15.7692 
 
 Surface and Volume Properties
  Accessible surface: 540.992  Positive charged surface: 332.696  Negative charged surface: 208.297  Volume: 279.75
  Hydrophobic surface: 272.604  Hydrophilic surface: 268.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.