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MAYBRIDGE-ZINC04322359

 MMsINC code: MMs02165533
Type: Neutral
Formula: C9H9N3S
SMILES:   S(Cc1cc(ccc1)C#N)C(N)=N
InChI:   InChI=1/C9H9N3S/c10-5-7-2-1-3-8(4-7)6-13-9(11)12/h1-4H,6H2,(H3,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.87557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -3.23653  SlogP: 1.95135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680526  Sterimol/B1: 2.45563  Sterimol/B2: 3.07721  Sterimol/B3: 3.21028
  Sterimol/B4: 6.44599  Sterimol/L: 12.8605 
 
 Surface and Volume Properties
  Accessible surface: 405.921  Positive charged surface: 228.923  Negative charged surface: 176.998  Volume: 183
  Hydrophobic surface: 167.108  Hydrophilic surface: 238.813
 
 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.