MMsINC Database Search


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MMsINC code: MMs01423538

Type: Neutral
Formula: C₁₆H₁₂FN₃O₃

SMILES:

Fc1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H12FN3O3/c17-13-6-5-11(8-15(13)20(22)23)19-16(21)7-10-9-18-14-4-2-1-3-12(10)14/h1-6,8-9,18H,7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6233 kcal/mol

Physical Properties
Molecular Weight: 313.288 g/mol	logS: -4.79145	SlogP: 3.39637	Reactive groups: 0

Topological Properties
Globularity: 0.107882	Sterimol/B1: 2.54618	Sterimol/B2: 3.72729	Sterimol/B3: 4.41049
Sterimol/B4: 7.00416	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 534.472	Positive charged surface: 261.825	Negative charged surface: 268.786	Volume: 270.75
Hydrophobic surface: 372.621	Hydrophilic surface: 161.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.