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MMsINC code: MMs01716970

Type: Tautomer
Formula: C₁₈H₁₇F₃N₄O₃

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C18H17F3N4O3/c1-12-14(3-2-4-15(12)25(27)28)17(26)24-9-7-23(8-10-24)16-6-5-13(11-22-16)18(19,20)21/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.867 kcal/mol

Physical Properties
Molecular Weight: 394.353 g/mol	logS: -4.35598	SlogP: 3.59092	Reactive groups: 0

Topological Properties
Globularity: 0.113762	Sterimol/B1: 2.3053	Sterimol/B2: 3.22723	Sterimol/B3: 5.70733
Sterimol/B4: 6.15894	Sterimol/L: 17.6124

Surface and Volume Properties
Accessible surface: 590.204	Positive charged surface: 304.298	Negative charged surface: 285.906	Volume: 328.5
Hydrophobic surface: 372.264	Hydrophilic surface: 217.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01716969
ENAMINE-ZINC06949630