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AURORAFEINCHEMIE-ZINC04064004

 MMsINC code: MMs00465176
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C([NH3+])C)C2)=CC=C1
InChI:   InChI=1/C14H19N3O2/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10/h2-4,9-11H,5-8,15H2,1H3/p+1/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=42.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.27617  SlogP: -0.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375298  Sterimol/B1: 3.34291  Sterimol/B2: 4.39898  Sterimol/B3: 4.86907
  Sterimol/B4: 5.89808  Sterimol/L: 10.3862 
 
 Surface and Volume Properties
  Accessible surface: 457.673  Positive charged surface: 334.707  Negative charged surface: 122.966  Volume: 258
  Hydrophobic surface: 320.427  Hydrophilic surface: 137.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00465175
AURORAFEINCHEMIE-ZINC04064004