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AURORAFEINCHEMIE-ZINC00169830

 MMsINC code: MMs00446091
Type: Ionized
Formula: C11H13N2O2-
SMILES:   O=C([O-])c1ccc(nc1)N1CCCCC1
InChI:   InChI=1/C11H14N2O2/c14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -1.34941  SlogP: 0.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618451  Sterimol/B1: 2.56112  Sterimol/B2: 3.1794  Sterimol/B3: 3.2759
  Sterimol/B4: 4.85528  Sterimol/L: 13.1001 
 
 Surface and Volume Properties
  Accessible surface: 409.332  Positive charged surface: 279.239  Negative charged surface: 130.092  Volume: 199.125
  Hydrophobic surface: 295.929  Hydrophilic surface: 113.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00446090
AURORAFEINCHEMIE-ZINC00169830