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ENAMINE-ZINC03346941

 MMsINC code: MMs01386972
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1ccnc1NC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H13N3OS/c1-15(2)10-5-3-9(4-6-10)11(16)14-12-13-7-8-17-12/h3-8H,1-2H3,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=69.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -2.75365  SlogP: 2.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666441  Sterimol/B1: 2.5133  Sterimol/B2: 2.51491  Sterimol/B3: 3.01885
  Sterimol/B4: 4.66705  Sterimol/L: 15.8918 
 
 Surface and Volume Properties
  Accessible surface: 461.435  Positive charged surface: 307.319  Negative charged surface: 154.116  Volume: 234.25
  Hydrophobic surface: 392.199  Hydrophilic surface: 69.236
 
 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.