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APOLLO-ZINC00158841

 MMsINC code: MMs00045145
Type: Tautomer
Formula: C9H9N3S
SMILES:   s1nnc(c1)-c1ccc(cc1)CN
InChI:   InChI=1/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -2.13925  SlogP: 1.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035203  Sterimol/B1: 2.18777  Sterimol/B2: 2.53296  Sterimol/B3: 3.22572
  Sterimol/B4: 4.84076  Sterimol/L: 13.2297 
 
 Surface and Volume Properties
  Accessible surface: 377.733  Positive charged surface: 237.756  Negative charged surface: 139.978  Volume: 176.25
  Hydrophobic surface: 260.936  Hydrophilic surface: 116.797
 
 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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Parent related molecule:


MMs00045144
APOLLO-ZINC00158841