MMsINC Database Search


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MMsINC code: MMs00708623

Type: Neutral
Formula: C₁₆H₁₀N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cccc2)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H10N2O4/c19-16(20)13-9-15(17-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)18(21)22/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9792 kcal/mol

Physical Properties
Molecular Weight: 294.266 g/mol	logS: -5.12823	SlogP: 3.5082	Reactive groups: 0

Topological Properties
Globularity: 7.98538e-05	Sterimol/B1: 2.10349	Sterimol/B2: 2.11303	Sterimol/B3: 3.64098
Sterimol/B4: 7.05715	Sterimol/L: 15.5602

Surface and Volume Properties
Accessible surface: 494.351	Positive charged surface: 214.658	Negative charged surface: 268.622	Volume: 256
Hydrophobic surface: 304.356	Hydrophilic surface: 189.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00708624
CHEMBRIDGE-ZINC02383719