MMsINC Database Search


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MMsINC code: MMs00710822

Type: Neutral
Formula: C₁₇H₂₀F₃N₃+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C17H18F3N3/c18-17(19,20)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)16-7-3-4-8-21-16/h1-8H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.484 kcal/mol

Physical Properties
Molecular Weight: 323.362 g/mol	logS: -3.18781	SlogP: 2.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0762747	Sterimol/B1: 2.48842	Sterimol/B2: 3.4318	Sterimol/B3: 3.57828
Sterimol/B4: 6.37046	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 540.519	Positive charged surface: 348.431	Negative charged surface: 192.088	Volume: 300.875
Hydrophobic surface: 396.411	Hydrophilic surface: 144.108

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

MMs00710824
CHEMBRIDGE-ZINC02490862