MMsINC Database Search


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MMsINC code: MMs02353854

Type: Ionized
Formula: C₁₉H₁₂NO₄-

SMILES:

O=C([O-])\C(=C\c1ccc([N+](=O)[O-])cc1)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H13NO4/c21-19(22)18(12-13-8-10-15(11-9-13)20(23)24)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H,21,22)/p-1/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0811 kcal/mol

Physical Properties
Molecular Weight: 318.308 g/mol	logS: -6.56615	SlogP: 3.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0588152	Sterimol/B1: 2.4618	Sterimol/B2: 2.9323	Sterimol/B3: 5.00798
Sterimol/B4: 7.19005	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 537.779	Positive charged surface: 227.118	Negative charged surface: 302.096	Volume: 293.5
Hydrophobic surface: 390.013	Hydrophilic surface: 147.766

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

MMs02353853
NCID-ZINC01731004