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PUBCHEM-ZINC00401775

 MMsINC code: MMs02675891
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1ccnc1NC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C12H13N3OS/c1-8-3-4-10(7-9(8)2)14-11(16)15-12-13-5-6-17-12/h3-7H,1-2H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=46.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.67126  SlogP: 3.40394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218835  Sterimol/B1: 2.58981  Sterimol/B2: 2.71063  Sterimol/B3: 2.77983
  Sterimol/B4: 5.22082  Sterimol/L: 15.3284 
 
 Surface and Volume Properties
  Accessible surface: 469.173  Positive charged surface: 283.37  Negative charged surface: 185.803  Volume: 230.875
  Hydrophobic surface: 375.325  Hydrophilic surface: 93.848
 
 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.