MMsINC Database Search


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MMsINC code: MMs02276069

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.862 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.41754	SlogP: 3.16954	Reactive groups: 0

Topological Properties
Globularity: 0.0267617	Sterimol/B1: 2.02605	Sterimol/B2: 2.23921	Sterimol/B3: 3.30272
Sterimol/B4: 7.48426	Sterimol/L: 15.2795

Surface and Volume Properties
Accessible surface: 503.132	Positive charged surface: 263.351	Negative charged surface: 239.781	Volume: 260.125
Hydrophobic surface: 370.185	Hydrophilic surface: 132.947

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: no related molecules available.