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CHEMBRIDGE-ZINC02450153

 MMsINC code: MMs00709284
Type: Neutral
Formula: C11H15N3O
SMILES:   OCCNc1nc2c(n1CC)cccc2
InChI:   InChI=1/C11H15N3O/c1-2-14-10-6-4-3-5-9(10)13-11(14)12-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=24.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -2.22146  SlogP: 1.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495882  Sterimol/B1: 2.07043  Sterimol/B2: 2.53223  Sterimol/B3: 3.38526
  Sterimol/B4: 7.48952  Sterimol/L: 13.2756 
 
 Surface and Volume Properties
  Accessible surface: 435.518  Positive charged surface: 308.991  Negative charged surface: 126.526  Volume: 208.75
  Hydrophobic surface: 322.531  Hydrophilic surface: 112.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.