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NCID-ZINC01675806

 MMsINC code: MMs02311091
Type: Neutral
Formula: C11H11N3S
SMILES:   S(Cc1ccccc1)c1ncnc(N)c1
InChI:   InChI=1/C11H11N3S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=8.83308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.296 g/mol  logS: -3.42044  SlogP: 2.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720863  Sterimol/B1: 3.03236  Sterimol/B2: 3.61688  Sterimol/B3: 3.62231
  Sterimol/B4: 4.76966  Sterimol/L: 14.9994 
 
 Surface and Volume Properties
  Accessible surface: 438.871  Positive charged surface: 274.187  Negative charged surface: 164.683  Volume: 209.375
  Hydrophobic surface: 266.171  Hydrophilic surface: 172.7
 
 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.