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ENAMINE-ZINC03343158

 MMsINC code: MMs01384403
Type: Neutral
Formula: C12H9FN6OS
SMILES:   s1cc(nc1NC(=O)Cn1nnnc1)-c1ccc(F)cc1
InChI:   InChI=1/C12H9FN6OS/c13-9-3-1-8(2-4-9)10-6-21-12(15-10)16-11(20)5-19-7-14-17-18-19/h1-4,6-7H,5H2,(H,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -3.38743  SlogP: 1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106424  Sterimol/B1: 2.87613  Sterimol/B2: 2.87806  Sterimol/B3: 3.03118
  Sterimol/B4: 5.35831  Sterimol/L: 17.5649 
 
 Surface and Volume Properties
  Accessible surface: 507.119  Positive charged surface: 244.278  Negative charged surface: 229.22  Volume: 249.75
  Hydrophobic surface: 395.72  Hydrophilic surface: 111.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.