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PUBCHEM-ZINC06796119

 MMsINC code: MMs03863426
Type: Ionized
Formula: C16H12N3O4-
SMILES:   OC=1N(C)C(=O)C(C#N)=C(C)C=1\C=N\c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H13N3O4/c1-9-11(7-17)14(20)19(2)15(21)12(9)8-18-13-6-4-3-5-10(13)16(22)23/h3-6,8,21H,1-2H3,(H,22,23)/p-1/b18-8+

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Potential Energy
Epot(MMFF94)=24.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.289 g/mol  logS: -3.45562  SlogP: 0.834084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610676  Sterimol/B1: 2.53888  Sterimol/B2: 3.12914  Sterimol/B3: 3.86182
  Sterimol/B4: 7.31963  Sterimol/L: 14.7027 
 
 Surface and Volume Properties
  Accessible surface: 515.757  Positive charged surface: 281.164  Negative charged surface: 234.593  Volume: 276.25
  Hydrophobic surface: 323.483  Hydrophilic surface: 192.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03863425
PUBCHEM-ZINC06796119