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ASINEX-ZINC00111081

 MMsINC code: MMs00076645
Type: Neutral
Formula: C9H7FN4OS
SMILES:   S=C(N\N=C\1/c2cc(F)ccc2NC/1=O)N
InChI:   InChI=1/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3H,(H3,11,14,16)(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -3.51567  SlogP: 0.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.83979e-08  Sterimol/B1: 2.33127  Sterimol/B2: 2.33473  Sterimol/B3: 3.82378
  Sterimol/B4: 5.18111  Sterimol/L: 13.9409 
 
 Surface and Volume Properties
  Accessible surface: 417.934  Positive charged surface: 202.016  Negative charged surface: 215.917  Volume: 194.75
  Hydrophobic surface: 174.89  Hydrophilic surface: 243.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.