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PUBCHEM-ZINC01443053

MMsINC code: MMs02806172

Type: Ionized
Formula: C₇H₈FN₂O+

SMILES:

Fc1cc(O)ccc1C(=[NH2+])N

InChI:

InChI=1/C7H7FN2O/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.61753 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.152 g/mol	logS: -1.7464	SlogP: -1.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0111574	Sterimol/B1: 2.11515	Sterimol/B2: 2.39267	Sterimol/B3: 2.56486
Sterimol/B4: 4.89904	Sterimol/L: 10.4415

Surface and Volume Properties
Accessible surface: 319.846	Positive charged surface: 199.859	Negative charged surface: 119.987	Volume: 138.625
Hydrophobic surface: 154.285	Hydrophilic surface: 165.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02806171
PUBCHEM-ZINC01443053