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PUBCHEM-ZINC05733973

 MMsINC code: MMs03364581
Type: Neutral
Formula: C12H17N3O3
SMILES:   O(C)c1c(cccc1OC)/C(=N/NC(=O)N)/CC
InChI:   InChI=1/C12H17N3O3/c1-4-9(14-15-12(13)16)8-6-5-7-10(17-2)11(8)18-3/h5-7H,4H2,1-3H3,(H3,13,15,16)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -2.32615  SlogP: 1.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21619  Sterimol/B1: 2.41393  Sterimol/B2: 3.21566  Sterimol/B3: 4.49201
  Sterimol/B4: 7.4871  Sterimol/L: 13.2803 
 
 Surface and Volume Properties
  Accessible surface: 476.662  Positive charged surface: 351.308  Negative charged surface: 125.354  Volume: 242.125
  Hydrophobic surface: 325.038  Hydrophilic surface: 151.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.