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ASINEX-ZINC00170112

MMsINC code: MMs00083754

Type: Ionized
Formula: C10H11N2O2-
SMILES:   O=C([O-])c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C10H12N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.21 g/mol  logS: -1.14764  SlogP: 0.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341176  Sterimol/B1: 2.48801  Sterimol/B2: 2.79562  Sterimol/B3: 2.94089
  Sterimol/B4: 4.82838  Sterimol/L: 12.6645 
 
 Surface and Volume Properties
  Accessible surface: 383.143  Positive charged surface: 257.775  Negative charged surface: 125.367  Volume: 182.75
  Hydrophobic surface: 267.578  Hydrophilic surface: 115.565
 
 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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MMs00083753
ASINEX-ZINC00170112