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APOLLO-ZINC01599730

 MMsINC code: MMs00049577
Type: Neutral
Formula: C11H14N2O
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1
InChI:   InChI=1/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=41.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -0.98235  SlogP: 0.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269615  Sterimol/B1: 3.10422  Sterimol/B2: 3.74119  Sterimol/B3: 3.85967
  Sterimol/B4: 5.01792  Sterimol/L: 10.1645 
 
 Surface and Volume Properties
  Accessible surface: 365.003  Positive charged surface: 270.717  Negative charged surface: 94.2862  Volume: 186.5
  Hydrophobic surface: 300.258  Hydrophilic surface: 64.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00049578
APOLLO-ZINC01599730