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APOLLO-ZINC00082112

 MMsINC code: MMs00042452
Type: Ionized
Formula: C13H13N2O2-
SMILES:   O=C([O-])c1cnn(c1CCC)-c1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=48.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -2.79902  SlogP: 1.18827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113704  Sterimol/B1: 2.16613  Sterimol/B2: 2.56552  Sterimol/B3: 3.80418
  Sterimol/B4: 7.99502  Sterimol/L: 12.0256 
 
 Surface and Volume Properties
  Accessible surface: 445.236  Positive charged surface: 255.339  Negative charged surface: 189.897  Volume: 226.625
  Hydrophobic surface: 326.876  Hydrophilic surface: 118.36
 
 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:


MMs00042451
APOLLO-ZINC00082112