MMsINC Database Search


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MMsINC code: MMs00339459

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

OC(=O)c1cc(-n2cccc2\C=C/[N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.776 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -2.67513	SlogP: 2.4229	Reactive groups: 1

Topological Properties
Globularity: 0.19307	Sterimol/B1: 2.11204	Sterimol/B2: 3.18471	Sterimol/B3: 5.72985
Sterimol/B4: 5.99808	Sterimol/L: 12.7109

Surface and Volume Properties
Accessible surface: 435.809	Positive charged surface: 229.791	Negative charged surface: 206.018	Volume: 226.5
Hydrophobic surface: 275.234	Hydrophilic surface: 160.575

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

MMs00339460
ASINEX-ZINC04475470