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APOLLO-ZINC00161899

 MMsINC code: MMs00046424
Type: Neutral
Formula: C9H9N3OS
SMILES:   s1nnc(-c2ccc(OC)cc2)c1N
InChI:   InChI=1/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-9(10)14-12-11-8/h2-5H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.257 g/mol  logS: -2.55685  SlogP: 1.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330382  Sterimol/B1: 2.56718  Sterimol/B2: 2.61115  Sterimol/B3: 3.35076
  Sterimol/B4: 4.69241  Sterimol/L: 13.4147 
 
 Surface and Volume Properties
  Accessible surface: 392.213  Positive charged surface: 268.165  Negative charged surface: 124.048  Volume: 182.375
  Hydrophobic surface: 286.779  Hydrophilic surface: 105.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.