MMsINC Database Search


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MMsINC code: MMs02630577

Type: Neutral
Formula: C₁₆H₁₀N₂O₅

SMILES:

O1N=C(\C(=C\c2ccccc2O)\C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H10N2O5/c19-14-4-2-1-3-11(14)9-13-15(17-23-16(13)20)10-5-7-12(8-6-10)18(21)22/h1-9,19H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.833 kcal/mol

Physical Properties
Molecular Weight: 310.265 g/mol	logS: -5.48529	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.0508501	Sterimol/B1: 2.10767	Sterimol/B2: 4.63567	Sterimol/B3: 4.71346
Sterimol/B4: 4.89826	Sterimol/L: 16.2232

Surface and Volume Properties
Accessible surface: 501.061	Positive charged surface: 222.824	Negative charged surface: 278.238	Volume: 265.5
Hydrophobic surface: 303.405	Hydrophilic surface: 197.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.