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PUBCHEM-ZINC01438993

MMsINC code: MMs02805747

Type: Ionized
Formula: C₈H₁₀FN₂O+

SMILES:

Fc1cccc(OC)c1C(=[NH2+])N

InChI:

InChI=1/C8H9FN2O/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H3,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2505 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.179 g/mol	logS: -2.15873	SlogP: -0.7013	Reactive groups: 0

Topological Properties
Globularity: 0.17449	Sterimol/B1: 2.54289	Sterimol/B2: 3.32771	Sterimol/B3: 3.33165
Sterimol/B4: 7.50899	Sterimol/L: 8.91623

Surface and Volume Properties
Accessible surface: 361.084	Positive charged surface: 257.977	Negative charged surface: 103.106	Volume: 158.875
Hydrophobic surface: 235.505	Hydrophilic surface: 125.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02805746
PUBCHEM-ZINC01438993