MMsINC Database Search


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MMsINC code: MMs01113252

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O4/c1-2-21-14-9-4-3-8-13(14)15(18)16-11-6-5-7-12(10-11)17(19)20/h3-10H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5019 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.52269	SlogP: 3.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0372601	Sterimol/B1: 2.09093	Sterimol/B2: 2.43579	Sterimol/B3: 3.84953
Sterimol/B4: 8.84835	Sterimol/L: 13.7704

Surface and Volume Properties
Accessible surface: 519.538	Positive charged surface: 279.103	Negative charged surface: 240.435	Volume: 263.25
Hydrophobic surface: 381.663	Hydrophilic surface: 137.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.