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PUBCHEM-ZINC02772218

 MMsINC code: MMs02921660
Type: Neutral
Formula: C11H19N3O
SMILES:   O=C(NCCCn1ccnc1)C(C)(C)C
InChI:   InChI=1/C11H19N3O/c1-11(2,3)10(15)13-5-4-7-14-8-6-12-9-14/h6,8-9H,4-5,7H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=17.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -0.87012  SlogP: 1.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843825  Sterimol/B1: 2.75781  Sterimol/B2: 2.82867  Sterimol/B3: 3.96082
  Sterimol/B4: 4.17783  Sterimol/L: 14.9149 
 
 Surface and Volume Properties
  Accessible surface: 466.718  Positive charged surface: 349.868  Negative charged surface: 116.85  Volume: 223.75
  Hydrophobic surface: 345.504  Hydrophilic surface: 121.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.