MMsINC Database Search


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MMsINC code: MMs01610866

Type: Neutral
Formula: C₁₅H₁₈F₃N₃O₃

SMILES:

FC(F)(F)CNC(=O)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C15H18F3N3O3/c16-15(17,18)10-19-14(22)11-5-6-12(13(9-11)21(23)24)20-7-3-1-2-4-8-20/h5-6,9H,1-4,7-8,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.736 kcal/mol

Physical Properties
Molecular Weight: 345.321 g/mol	logS: -4.28756	SlogP: 3.6872	Reactive groups: 0

Topological Properties
Globularity: 0.0681573	Sterimol/B1: 2.91995	Sterimol/B2: 3.87964	Sterimol/B3: 3.94551
Sterimol/B4: 6.23527	Sterimol/L: 16.7362

Surface and Volume Properties
Accessible surface: 536.475	Positive charged surface: 282.874	Negative charged surface: 253.601	Volume: 290.625
Hydrophobic surface: 320.976	Hydrophilic surface: 215.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.