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MMsINC code: MMs00817815

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)Cc2cc([N+](=O)[O-])c(O)cc2)ccc1

InChI:

InChI=1/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-4-5-17(25)16(10-13)24(26)27/h1-5,10-11,25H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.273 kcal/mol

Physical Properties
Molecular Weight: 381.354 g/mol	logS: -4.61175	SlogP: 4.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0936007	Sterimol/B1: 3.24931	Sterimol/B2: 3.36987	Sterimol/B3: 5.11711
Sterimol/B4: 6.0483	Sterimol/L: 16.765

Surface and Volume Properties
Accessible surface: 596.249	Positive charged surface: 306.397	Negative charged surface: 289.852	Volume: 321.5
Hydrophobic surface: 353.294	Hydrophilic surface: 242.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00817816
CHEMBRIDGE-ZINC04980402