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MAYBRIDGE-ZINC05177578

 MMsINC code: MMs02175374
Type: Tautomer
Formula: C9H10N2S
SMILES:   s1c2ncccc2cc1CNC
InChI:   InChI=1/C9H10N2S/c1-10-6-8-5-7-3-2-4-11-9(7)12-8/h2-5,10H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -2.28509  SlogP: 2.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381569  Sterimol/B1: 2.46366  Sterimol/B2: 3.2399  Sterimol/B3: 3.58
  Sterimol/B4: 4.0907  Sterimol/L: 12.6836 
 
 Surface and Volume Properties
  Accessible surface: 379.06  Positive charged surface: 255.41  Negative charged surface: 117.906  Volume: 173.375
  Hydrophobic surface: 323.894  Hydrophilic surface: 55.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02175373
MAYBRIDGE-ZINC05177578