MMsINC Database Search


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MMsINC code: MMs00645384

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O4/c1-2-21-14-8-3-5-11(9-14)15(18)16-12-6-4-7-13(10-12)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)=84.659 kcal/mol

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

Topological Properties
Globularity: 0.01748	Sterimol/B1: 2.52421	Sterimol/B2: 3.15894	Sterimol/B3: 3.54994
Sterimol/B4: 6.21356	Sterimol/L: 17.0686

Surface and Volume Properties
Accessible surface: 528	Positive charged surface: 274.462	Negative charged surface: 253.539	Volume: 263.75
Hydrophobic surface: 377.779	Hydrophilic surface: 150.221

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.