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NCID-ZINC01605918

 MMsINC code: MMs02258041
Type: Ionized
Formula: C11H9N2O2-
SMILES:   O=C([O-])CCc1nc2c(nc1)cccc2
InChI:   InChI=1/C11H10N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,7H,5-6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.205 g/mol  logS: -1.01024  SlogP: 0.31227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045959  Sterimol/B1: 2.98471  Sterimol/B2: 3.22187  Sterimol/B3: 3.56064
  Sterimol/B4: 4.20103  Sterimol/L: 13.7048 
 
 Surface and Volume Properties
  Accessible surface: 405.797  Positive charged surface: 229.243  Negative charged surface: 176.554  Volume: 188.125
  Hydrophobic surface: 268.296  Hydrophilic surface: 137.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02258040
NCID-ZINC01605918