MMsINC Database Search


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MMsINC code: MMs01485619

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1C

InChI:

InChI=1/C15H13FN2O4/c1-10-2-3-11(8-14(10)16)17-15(19)9-22-13-6-4-12(5-7-13)18(20)21/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9445 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.67737	SlogP: 3.05982	Reactive groups: 0

Topological Properties
Globularity: 0.0110942	Sterimol/B1: 2.53046	Sterimol/B2: 2.60691	Sterimol/B3: 3.29771
Sterimol/B4: 4.57499	Sterimol/L: 18.8087

Surface and Volume Properties
Accessible surface: 537.91	Positive charged surface: 266.464	Negative charged surface: 271.446	Volume: 266
Hydrophobic surface: 401.498	Hydrophilic surface: 136.412

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.