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OTAVA-ZINC05034653

 MMsINC code: MMs02588829
Type: Neutral
Formula: C18H13FN6OS
SMILES:   s1c(cnc1NC(=O)c1ccc(-n2nnnc2)cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C18H13FN6OS/c19-14-5-1-12(2-6-14)9-16-10-20-18(27-16)22-17(26)13-3-7-15(8-4-13)25-11-21-23-24-25/h1-8,10-11H,9H2,(H,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.407 g/mol  logS: -4.74552  SlogP: 3.10097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433461  Sterimol/B1: 3.08876  Sterimol/B2: 3.63269  Sterimol/B3: 4.58242
  Sterimol/B4: 5.50444  Sterimol/L: 19.754 
 
 Surface and Volume Properties
  Accessible surface: 610.315  Positive charged surface: 290.999  Negative charged surface: 285.668  Volume: 328.25
  Hydrophobic surface: 499.525  Hydrophilic surface: 110.79
 
 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.