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ASINEX-ZINC00416879

 MMsINC code: MMs00131757
Type: Neutral
Formula: C16H13N5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H13N5S/c1-11-6-8-12(9-7-11)16-18-20-21(19-16)10-15-17-13-4-2-3-5-14(13)22-15/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.381 g/mol  logS: -4.67388  SlogP: 3.57292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642788  Sterimol/B1: 3.1939  Sterimol/B2: 3.38231  Sterimol/B3: 3.9301
  Sterimol/B4: 6.47489  Sterimol/L: 16.9198 
 
 Surface and Volume Properties
  Accessible surface: 561.856  Positive charged surface: 292.776  Negative charged surface: 269.081  Volume: 284.5
  Hydrophobic surface: 469.081  Hydrophilic surface: 92.775
 
 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.