MMsINC Database Search


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MMsINC code: MMs02303436

Type: Neutral
Formula: C₁₅H₁₀N₂O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.551 kcal/mol

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

Topological Properties
Globularity: 0.152276	Sterimol/B1: 3.26004	Sterimol/B2: 3.88599	Sterimol/B3: 4.08298
Sterimol/B4: 7.84345	Sterimol/L: 12.9156

Surface and Volume Properties
Accessible surface: 500.5	Positive charged surface: 202.849	Negative charged surface: 297.651	Volume: 261.25
Hydrophobic surface: 245.676	Hydrophilic surface: 254.824

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

MMs02303437
NCID-ZINC01667261