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NCID-ZINC01689689

MMsINC code: MMs02322144

Type: Ionized
Formula: C13H11N2O2-
SMILES:   O=C([O-])c1ccc(NNc2ccccc2)cc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9,14-15H,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.243 g/mol  logS: -2.75077  SlogP: 1.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076942  Sterimol/B1: 2.46435  Sterimol/B2: 3.66239  Sterimol/B3: 3.79119
  Sterimol/B4: 4.10546  Sterimol/L: 15.0362 
 
 Surface and Volume Properties
  Accessible surface: 451.283  Positive charged surface: 227.079  Negative charged surface: 224.205  Volume: 220
  Hydrophobic surface: 326.009  Hydrophilic surface: 125.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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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MMs02322143
NCID-ZINC01689689