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TYGER-ZINC01443069

MMsINC code: MMs03950217

Type: Ionized
Formula: C₇H₈FN₂+

SMILES:

Fc1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C7H7FN2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0934 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.153 g/mol	logS: -2.10835	SlogP: -0.7099	Reactive groups: 0

Topological Properties
Globularity: 0.076943	Sterimol/B1: 2.17136	Sterimol/B2: 2.40025	Sterimol/B3: 2.8272
Sterimol/B4: 4.92278	Sterimol/L: 9.82972

Surface and Volume Properties
Accessible surface: 314.767	Positive charged surface: 194.68	Negative charged surface: 120.088	Volume: 133.5
Hydrophobic surface: 191.533	Hydrophilic surface: 123.234

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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Parent related molecule:

MMs03950216
TYGER-ZINC01443069