MMsINC Database Search


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MMsINC code: MMs01259130

Type: Neutral
Formula: C₂₁H₁₇F₃N₅O+

SMILES:

FC(F)(F)c1[n+](c2c([nH]1)cccc2)-c1n(nc(c1)-c1ccc(OC)cc1)CCC#
N

InChI:

InChI=1/C21H16F3N5O/c1-30-15-9-7-14(8-10-15)17-13-19(28(27-17)12-4-11-25)29-18-6-3-2-5-16(18)26-20(29)21(22,23)24/h2-3,5-10,13H,4,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.334 kcal/mol

Physical Properties
Molecular Weight: 412.395 g/mol	logS: -5.73259	SlogP: 4.82708	Reactive groups: 0

Topological Properties
Globularity: 0.134949	Sterimol/B1: 3.21537	Sterimol/B2: 5.00997	Sterimol/B3: 5.43665
Sterimol/B4: 7.92773	Sterimol/L: 17.3788

Surface and Volume Properties
Accessible surface: 643.894	Positive charged surface: 365.674	Negative charged surface: 278.22	Volume: 362.75
Hydrophobic surface: 420.065	Hydrophilic surface: 223.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.