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PUBCHEM-ZINC05625940

 MMsINC code: MMs03328446
Type: Neutral
Formula: C13H11FN6S
SMILES:   S=C1NN=C(N1\N=C\c1ccccc1F)c1n[nH]c(c1)C
InChI:   InChI=1/C13H11FN6S/c1-8-6-11(17-16-8)12-18-19-13(21)20(12)15-7-9-4-2-3-5-10(9)14/h2-7H,1H3,(H,16,17)(H,19,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -4.26694  SlogP: 1.74302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514602  Sterimol/B1: 2.20076  Sterimol/B2: 2.51951  Sterimol/B3: 3.02685
  Sterimol/B4: 7.99671  Sterimol/L: 15.3401 
 
 Surface and Volume Properties
  Accessible surface: 514.336  Positive charged surface: 281.574  Negative charged surface: 232.762  Volume: 263.125
  Hydrophobic surface: 302.251  Hydrophilic surface: 212.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.