MMsINC Database Search


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MMsINC code: MMs02414039

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O=C1C(=Cc2c(C=C1C)c([N+](=O)[O-])ccc2NC(=O)C)C

InChI:

InChI=1/C15H14N2O4/c1-8-6-11-12(7-9(2)15(8)19)14(17(20)21)5-4-13(11)16-10(3)18/h4-7H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.756 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.85741	SlogP: 2.9425	Reactive groups: 1

Topological Properties
Globularity: 0.0284549	Sterimol/B1: 2.05332	Sterimol/B2: 2.51772	Sterimol/B3: 2.91184
Sterimol/B4: 9.62146	Sterimol/L: 13.5802

Surface and Volume Properties
Accessible surface: 489.977	Positive charged surface: 249.465	Negative charged surface: 240.513	Volume: 256.5
Hydrophobic surface: 346.176	Hydrophilic surface: 143.801

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.