MMsINC Database Search


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MMsINC code: MMs02178853

Type: Neutral
Formula: C₁₅H₁₀N₂O₆

SMILES:

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

InChI:

InChI=1/C15H10N2O6/c18-15(19)14(11-4-2-6-13(9-11)17(22)23)8-10-3-1-5-12(7-10)16(20)21/h1-9H,(H,18,19)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.283 kcal/mol

Physical Properties
Molecular Weight: 314.253 g/mol	logS: -5.21805	SlogP: 3.1282	Reactive groups: 0

Topological Properties
Globularity: 0.136717	Sterimol/B1: 2.81323	Sterimol/B2: 3.25785	Sterimol/B3: 5.24367
Sterimol/B4: 7.44375	Sterimol/L: 13.5414

Surface and Volume Properties
Accessible surface: 498.836	Positive charged surface: 198.686	Negative charged surface: 300.15	Volume: 260.75
Hydrophobic surface: 243.788	Hydrophilic surface: 255.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02178854
MDPI-ZINC03845521