MMsINC Database Search


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MMsINC code: MMs00604785

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C1=[N+]([O-])C(N(O)C1C)(C)c1ccccc1

InChI:

InChI=1/C17H17FN2O2/c1-12-16(13-8-10-15(18)11-9-13)20(22)17(2,19(12)21)14-6-4-3-5-7-14/h3-12,21H,1-2H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.65 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -4.61028	SlogP: 3.4028	Reactive groups: 0

Topological Properties
Globularity: 0.222707	Sterimol/B1: 2.56612	Sterimol/B2: 2.80722	Sterimol/B3: 5.27266
Sterimol/B4: 7.40972	Sterimol/L: 13.9395

Surface and Volume Properties
Accessible surface: 508.39	Positive charged surface: 276.353	Negative charged surface: 232.037	Volume: 283
Hydrophobic surface: 425.38	Hydrophilic surface: 83.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.