MMsINC Database Search


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

PUBCHEM-ZINC01437474

MMsINC code: MMs02805602

Type: Ionized
Formula: C₇H₇F₂N₂+

SMILES:

Fc1c(cccc1F)C(=[NH2+])N

InChI:

InChI=1/C7H6F2N2/c8-5-3-1-2-4(6(5)9)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)=9.02908 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: 0.0128015	Sterimol/B1: 2.1099	Sterimol/B2: 2.37757	Sterimol/B3: 2.44835
Sterimol/B4: 5.0379	Sterimol/L: 9.90022

Surface and Volume Properties
Accessible surface: 310.635	Positive charged surface: 179.352	Negative charged surface: 131.283	Volume: 135
Hydrophobic surface: 192.209	Hydrophilic surface: 118.426

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:

MMs02805601
PUBCHEM-ZINC01437474