MMsINC Database Search


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MMsINC code: MMs00795599

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.015 kcal/mol

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

Topological Properties
Globularity: 0.124093	Sterimol/B1: 2.38113	Sterimol/B2: 3.88566	Sterimol/B3: 4.18091
Sterimol/B4: 7.46434	Sterimol/L: 14.867

Surface and Volume Properties
Accessible surface: 504.773	Positive charged surface: 269.864	Negative charged surface: 234.909	Volume: 283.875
Hydrophobic surface: 411.553	Hydrophilic surface: 93.22

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.