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KEYORGANICS-ZINC01386215

 MMsINC code: MMs02096490
Type: Neutral
Formula: C11H10N4S
SMILES:   s1cccc1C=1C=Nc2n(nc(c2)C)C=1N
InChI:   InChI=1/C11H10N4S/c1-7-5-10-13-6-8(9-3-2-4-16-9)11(12)15(10)14-7/h2-6H,12H2,1H3

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Potential Energy
Epot(MMFF94)=83.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -2.54811  SlogP: 2.25342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337874  Sterimol/B1: 2.90099  Sterimol/B2: 3.28363  Sterimol/B3: 3.74877
  Sterimol/B4: 4.63591  Sterimol/L: 14.2489 
 
 Surface and Volume Properties
  Accessible surface: 429.837  Positive charged surface: 238.39  Negative charged surface: 191.448  Volume: 208.625
  Hydrophobic surface: 333.069  Hydrophilic surface: 96.768
 
 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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Ions/Tautomers related molecules: no related molecules available.