MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC01443072

MMsINC code: MMs02806178

Type: Ionized
Formula: C₇H₈FN₂+

SMILES:

Fc1ccccc1C(=[NH2+])N

InChI:

InChI=1/C7H7FN2/c8-6-4-2-1-3-5(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)=6.89787 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: 0.0138027	Sterimol/B1: 2.11236	Sterimol/B2: 2.3968	Sterimol/B3: 2.48027
Sterimol/B4: 4.99817	Sterimol/L: 9.87739

Surface and Volume Properties
Accessible surface: 308.636	Positive charged surface: 189.962	Negative charged surface: 118.674	Volume: 131.75
Hydrophobic surface: 189.43	Hydrophilic surface: 119.206

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:

MMs02806177
PUBCHEM-ZINC01443072