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APOLLO-ZINC01599730

 MMsINC code: MMs00049578
Type: Ionized
Formula: C11H15N2O+
SMILES:   O=C1N2C(C3CC(C2)C[NH2+]C3)=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/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=27.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -0.95796  SlogP: -0.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265907  Sterimol/B1: 3.11241  Sterimol/B2: 3.51388  Sterimol/B3: 3.97981
  Sterimol/B4: 5.12571  Sterimol/L: 10.4929 
 
 Surface and Volume Properties
  Accessible surface: 370.849  Positive charged surface: 282.627  Negative charged surface: 88.2216  Volume: 190.125
  Hydrophobic surface: 282.62  Hydrophilic surface: 88.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00049577
APOLLO-ZINC01599730