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PUBCHEM-ZINC01437480

MMsINC code: MMs02805604

Type: Ionized
Formula: C₇H₇F₂N₂+

SMILES:

Fc1ccc(F)cc1C(=[NH2+])N

InChI:

InChI=1/C7H6F2N2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H3,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.1211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.143 g/mol	logS: -2.40333	SlogP: -0.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0110108	Sterimol/B1: 2.21665	Sterimol/B2: 2.25471	Sterimol/B3: 3.74364
Sterimol/B4: 3.83643	Sterimol/L: 9.86871

Surface and Volume Properties
Accessible surface: 315.472	Positive charged surface: 180.388	Negative charged surface: 135.084	Volume: 134.875
Hydrophobic surface: 198.089	Hydrophilic surface: 117.383

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

search links for this molecule:

Parent related molecule:

MMs02805603
PUBCHEM-ZINC01437480