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NCID-ZINC01753351

 MMsINC code: MMs02363238
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1ccnc1NC(=O)Nc1ccccc1CC
InChI:   InChI=1/C12H13N3OS/c1-2-9-5-3-4-6-10(9)14-11(16)15-12-13-7-8-17-12/h3-8H,2H2,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=40.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.39911  SlogP: 3.34947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321781  Sterimol/B1: 2.24442  Sterimol/B2: 2.5349  Sterimol/B3: 3.47717
  Sterimol/B4: 7.46404  Sterimol/L: 14.0047 
 
 Surface and Volume Properties
  Accessible surface: 456.751  Positive charged surface: 278.095  Negative charged surface: 178.656  Volume: 229.375
  Hydrophobic surface: 357.908  Hydrophilic surface: 98.843
 
 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.