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APOLLO-ZINC00874663

 MMsINC code: MMs00048925
Type: Ionized
Formula: C11H11N2O2-
SMILES:   O=C([O-])CCCn1c2c(nc1)cccc2
InChI:   InChI=1/C11H12N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.221 g/mol  logS: -2.03857  SlogP: 0.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719152  Sterimol/B1: 3.36  Sterimol/B2: 3.36031  Sterimol/B3: 3.53997
  Sterimol/B4: 5.50289  Sterimol/L: 13.5886 
 
 Surface and Volume Properties
  Accessible surface: 414.038  Positive charged surface: 241.773  Negative charged surface: 172.265  Volume: 196.75
  Hydrophobic surface: 283.583  Hydrophilic surface: 130.455
 
 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:


MMs00048924
APOLLO-ZINC00874663