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NANOSIN-ZINC03909385

 MMsINC code: MMs02203914
Type: Neutral
Formula: C15H14N2O4
SMILES:   O(C)c1cccc(\C=N\Nc2cc(ccc2)C(O)=O)c1O
InChI:   InChI=1/C15H14N2O4/c1-21-13-7-3-5-11(14(13)18)9-16-17-12-6-2-4-10(8-12)15(19)20/h2-9,17-18H,1H3,(H,19,20)/b16-9+

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Potential Energy
Epot(MMFF94)=91.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -2.66474  SlogP: 2.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00352972  Sterimol/B1: 2.37093  Sterimol/B2: 2.37811  Sterimol/B3: 2.57114
  Sterimol/B4: 6.94257  Sterimol/L: 16.9733 
 
 Surface and Volume Properties
  Accessible surface: 530.486  Positive charged surface: 345.705  Negative charged surface: 184.781  Volume: 263.5
  Hydrophobic surface: 355.97  Hydrophilic surface: 174.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02203915
NANOSIN-ZINC03909385