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ASINEX-ZINC00380698

 MMsINC code: MMs00127389
Type: Neutral
Formula: C10H9N3OS
SMILES:   s1ccnc1NC(=O)c1ccccc1N
InChI:   InChI=1/C10H9N3OS/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10/h1-6H,11H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -2.54712  SlogP: 1.9776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000490569  Sterimol/B1: 2.19422  Sterimol/B2: 2.24255  Sterimol/B3: 2.52356
  Sterimol/B4: 6.00944  Sterimol/L: 13.5768 
 
 Surface and Volume Properties
  Accessible surface: 406.556  Positive charged surface: 235.75  Negative charged surface: 170.806  Volume: 193.125
  Hydrophobic surface: 295.662  Hydrophilic surface: 110.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.