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PUBCHEM-ZINC03171569

 MMsINC code: MMs03004717
Type: Neutral
Formula: C11H15N3O2
SMILES:   O1CCN(CC1)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C11H15N3O2/c1-9-2-3-12-10(8-9)13-11(15)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=43.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.14072  SlogP: 1.25412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407119  Sterimol/B1: 2.28665  Sterimol/B2: 2.87215  Sterimol/B3: 3.44664
  Sterimol/B4: 6.10057  Sterimol/L: 13.1543 
 
 Surface and Volume Properties
  Accessible surface: 436.243  Positive charged surface: 337.69  Negative charged surface: 98.553  Volume: 211.375
  Hydrophobic surface: 361.66  Hydrophilic surface: 74.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.