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ASINEX-ZINC04942659

MMsINC code: MMs00406934

Type: Ionized
Formula: C13H15N2O2-
SMILES:   O=C([O-])CCCCc1nc2c(n1C)cccc2
InChI:   InChI=1/C13H16N2O2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.275 g/mol  logS: -2.10719  SlogP: 1.39517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595008  Sterimol/B1: 2.05187  Sterimol/B2: 3.28926  Sterimol/B3: 3.43056
  Sterimol/B4: 6.6024  Sterimol/L: 15.5855 
 
 Surface and Volume Properties
  Accessible surface: 469.19  Positive charged surface: 294.587  Negative charged surface: 174.603  Volume: 229.75
  Hydrophobic surface: 348.149  Hydrophilic surface: 121.041
 
 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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MMs00406933
ASINEX-ZINC04942659