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PUBCHEM-ZINC00416912

 MMsINC code: MMs02679623
Type: Neutral
Formula: C15H10FN5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccccc1F)cccc2
InChI:   InChI=1/C15H10FN5S/c16-11-6-2-1-5-10(11)15-18-20-21(19-15)9-14-17-12-7-3-4-8-13(12)22-14/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=63.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.344 g/mol  logS: -4.49494  SlogP: 3.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804962  Sterimol/B1: 2.76462  Sterimol/B2: 3.10901  Sterimol/B3: 4.25669
  Sterimol/B4: 6.47035  Sterimol/L: 15.8064 
 
 Surface and Volume Properties
  Accessible surface: 526.981  Positive charged surface: 259.09  Negative charged surface: 267.891  Volume: 268.625
  Hydrophobic surface: 440.901  Hydrophilic surface: 86.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.