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ACDBLOCKS-ZINC04234677

 MMsINC code: MMs00001976
Type: Neutral
Formula: C12H15N3O
SMILES:   O(C)c1c(cc(cc1C)-c1n[nH]c(N)c1)C
InChI:   InChI=1/C12H15N3O/c1-7-4-9(5-8(2)12(7)16-3)10-6-11(13)15-14-10/h4-6H,1-3H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=64.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.61956  SlogP: 2.28434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286741  Sterimol/B1: 2.32127  Sterimol/B2: 2.58914  Sterimol/B3: 3.1498
  Sterimol/B4: 7.15608  Sterimol/L: 14.3737 
 
 Surface and Volume Properties
  Accessible surface: 441.61  Positive charged surface: 299.841  Negative charged surface: 141.769  Volume: 219.25
  Hydrophobic surface: 309.971  Hydrophilic surface: 131.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.