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MMsINC code: MMs03151963

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C16H12N2O5/c19-15-6-5-14(18(22)23)9-12(15)10-17-13-3-1-2-11(8-13)4-7-16(20)21/h1-10,19H,(H,20,21)/b7-4+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2716 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -4.21312	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0256205	Sterimol/B1: 2.1502	Sterimol/B2: 2.5237	Sterimol/B3: 4.22666
Sterimol/B4: 6.51526	Sterimol/L: 19.1516

Surface and Volume Properties
Accessible surface: 547.54	Positive charged surface: 259.832	Negative charged surface: 287.708	Volume: 276.25
Hydrophobic surface: 313.106	Hydrophilic surface: 234.434

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03151964
PUBCHEM-ZINC04673468