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IFLAB-ZINC04243206

MMsINC code: MMs02028365

Type: Ionized
Formula: C10H6ClN2O2-
SMILES:   Clc1n(ncc1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C10H7ClN2O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,(H,14,15)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.623 g/mol  logS: -2.81419  SlogP: 0.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00941924  Sterimol/B1: 2.31632  Sterimol/B2: 2.88079  Sterimol/B3: 3.80113
  Sterimol/B4: 4.20018  Sterimol/L: 13.0852 
 
 Surface and Volume Properties
  Accessible surface: 392.225  Positive charged surface: 158.952  Negative charged surface: 233.272  Volume: 186.625
  Hydrophobic surface: 286.192  Hydrophilic surface: 106.033
 
 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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MMs02028364
IFLAB-ZINC04243206