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AURORAFEINCHEMIE-ZINC02551169

 MMsINC code: MMs00454084
Type: Ionized
Formula: C10H9N2O3-
SMILES:   Oc1c(CC)c(N)c(cc1C(=O)[O-])C#N
InChI:   InChI=1/C10H10N2O3/c1-2-6-8(12)5(4-11)3-7(9(6)13)10(14)15/h3,13H,2,12H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.193 g/mol  logS: -2.00028  SlogP: -0.228046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741789  Sterimol/B1: 2.13501  Sterimol/B2: 3.4508  Sterimol/B3: 3.45449
  Sterimol/B4: 7.27604  Sterimol/L: 11.1099 
 
 Surface and Volume Properties
  Accessible surface: 381.091  Positive charged surface: 201.454  Negative charged surface: 179.637  Volume: 185.125
  Hydrophobic surface: 142.536  Hydrophilic surface: 238.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00454083
AURORAFEINCHEMIE-ZINC02551169