MMsINC Database Search


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MMsINC code: MMs00042979

Type: Neutral
Formula: C₈H₈F₃N₂+

SMILES:

FC(F)(F)c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7147 kcal/mol

Physical Properties
Molecular Weight: 189.16 g/mol	logS: -2.86992	SlogP: 0.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0627771	Sterimol/B1: 2.39012	Sterimol/B2: 2.39862	Sterimol/B3: 2.82767
Sterimol/B4: 4.72364	Sterimol/L: 10.8023

Surface and Volume Properties
Accessible surface: 354.905	Positive charged surface: 176.276	Negative charged surface: 178.63	Volume: 156.5
Hydrophobic surface: 129.38	Hydrophilic surface: 225.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00042980
APOLLO-ZINC00118910