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CHEMBRIDGE-ZINC00433278

 MMsINC code: MMs00613420
Type: Neutral
Formula: C12H14N2O2
SMILES:   O(CCn1ccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C12H14N2O2/c1-15-11-2-4-12(5-3-11)16-9-8-14-7-6-13-10-14/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=47.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.77821  SlogP: 2.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458578  Sterimol/B1: 2.05655  Sterimol/B2: 3.51654  Sterimol/B3: 3.69084
  Sterimol/B4: 6.11333  Sterimol/L: 15.0323 
 
 Surface and Volume Properties
  Accessible surface: 463.808  Positive charged surface: 346.88  Negative charged surface: 116.928  Volume: 218.875
  Hydrophobic surface: 409.768  Hydrophilic surface: 54.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.