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MAYBRIDGE-ZINC04323574

 MMsINC code: MMs02166040
Type: Neutral
Formula: C9H10N4S
SMILES:   S(\C(=N/N)\N)Cc1ccc(cc1)C#N
InChI:   InChI=1/C9H10N4S/c10-5-7-1-3-8(4-2-7)6-14-9(11)13-12/h1-4H,6,12H2,(H2,11,13)

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Potential Energy
Epot(MMFF94)=39.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -3.21646  SlogP: 1.24628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725534  Sterimol/B1: 2.4286  Sterimol/B2: 3.08816  Sterimol/B3: 4.00792
  Sterimol/B4: 4.83134  Sterimol/L: 14.9613 
 
 Surface and Volume Properties
  Accessible surface: 425.201  Positive charged surface: 242.36  Negative charged surface: 182.841  Volume: 193.375
  Hydrophobic surface: 165.267  Hydrophilic surface: 259.934
 
 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.