MMsINC Database Search


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MMsINC code: MMs03471679

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₅

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc(N(C(=O)C)C)cc2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C18H16F3N3O5/c1-11(25)23(2)13-4-6-14(7-5-13)29-10-17(26)22-12-3-8-16(24(27)28)15(9-12)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.12 kcal/mol

Physical Properties
Molecular Weight: 411.336 g/mol	logS: -5.38193	SlogP: 3.9253	Reactive groups: 0

Topological Properties
Globularity: 0.0231729	Sterimol/B1: 2.93835	Sterimol/B2: 3.90126	Sterimol/B3: 4.53755
Sterimol/B4: 4.5784	Sterimol/L: 21.0074

Surface and Volume Properties
Accessible surface: 631.894	Positive charged surface: 311.031	Negative charged surface: 320.863	Volume: 336
Hydrophobic surface: 388.151	Hydrophilic surface: 243.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.