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PUBCHEM-ZINC06169773

 MMsINC code: MMs03578107
Type: Neutral
Formula: C13H17N3O2
SMILES:   o1c(nnc1CNCCCOC)-c1ccccc1
InChI:   InChI=1/C13H17N3O2/c1-17-9-5-8-14-10-12-15-16-13(18-12)11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3

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Potential Energy
Epot(MMFF94)=51.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.26864  SlogP: 2.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313423  Sterimol/B1: 2.36138  Sterimol/B2: 3.22224  Sterimol/B3: 4.01492
  Sterimol/B4: 5.03229  Sterimol/L: 18.4522 
 
 Surface and Volume Properties
  Accessible surface: 526.938  Positive charged surface: 370.748  Negative charged surface: 156.189  Volume: 247.625
  Hydrophobic surface: 422.004  Hydrophilic surface: 104.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.