MMsINC Database Search


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MMsINC code: MMs01291476

Type: Ionized
Formula: C₁₄H₉N₂O₄-

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C14H10N2O4/c17-14(18)11-3-5-12(6-4-11)15-9-10-1-7-13(8-2-10)16(19)20/h1-9H,(H,17,18)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5913 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -4.3297	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0567389	Sterimol/B1: 2.45941	Sterimol/B2: 3.61686	Sterimol/B3: 3.66129
Sterimol/B4: 4.97581	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 489.451	Positive charged surface: 204.531	Negative charged surface: 284.92	Volume: 239
Hydrophobic surface: 302.621	Hydrophilic surface: 186.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01291475
ENAMINE-ZINC03154219