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PUBCHEM-ZINC05583485

 MMsINC code: MMs03314080
Type: Neutral
Formula: C13H10FN3S
SMILES:   s1nc2c(n1)CC=CC2\N=C\c1ccccc1F
InChI:   InChI=1/C13H10FN3S/c14-10-5-2-1-4-9(10)8-15-11-6-3-7-12-13(11)17-18-16-12/h1-6,8,11H,7H2/b15-8+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.308 g/mol  logS: -3.23844  SlogP: 3.04517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126914  Sterimol/B1: 3.15109  Sterimol/B2: 3.98304  Sterimol/B3: 4.6554
  Sterimol/B4: 5.24489  Sterimol/L: 13.4734 
 
 Surface and Volume Properties
  Accessible surface: 463.7  Positive charged surface: 299.148  Negative charged surface: 164.552  Volume: 228
  Hydrophobic surface: 324.42  Hydrophilic surface: 139.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.