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ASINEX-ZINC00416911

 MMsINC code: MMs00131769
Type: Neutral
Formula: C15H10FN5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccc(F)cc1)cccc2
InChI:   InChI=1/C15H10FN5S/c16-11-7-5-10(6-8-11)15-18-20-21(19-15)9-14-17-12-3-1-2-4-13(12)22-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8262 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: 0.0847556  Sterimol/B1: 2.44538  Sterimol/B2: 3.46925  Sterimol/B3: 5.10936
  Sterimol/B4: 5.22812  Sterimol/L: 16.3373 
 
 Surface and Volume Properties
  Accessible surface: 540.453  Positive charged surface: 256.602  Negative charged surface: 283.851  Volume: 270.5
  Hydrophobic surface: 447.132  Hydrophilic surface: 93.321
 
 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.