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PUBCHEM-ZINC00513017

 MMsINC code: MMs02696719
Type: Neutral
Formula: C11H15N3O
SMILES:   OCC(Nc1[nH]c2c(n1)cccc2)CC
InChI:   InChI=1/C11H15N3O/c1-2-8(7-15)12-11-13-9-5-3-4-6-10(9)14-11/h3-6,8,15H,2,7H2,1H3,(H2,12,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -2.52922  SlogP: 1.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745385  Sterimol/B1: 2.23702  Sterimol/B2: 2.24474  Sterimol/B3: 3.93861
  Sterimol/B4: 5.67677  Sterimol/L: 13.378 
 
 Surface and Volume Properties
  Accessible surface: 419.808  Positive charged surface: 289.211  Negative charged surface: 130.596  Volume: 205.5
  Hydrophobic surface: 299.415  Hydrophilic surface: 120.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.