MMsINC Database Search


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

MMsINC code: MMs00051136

Type: Neutral
Formula: C₇H₇FN₂O

SMILES:

Fc1ccc(N)cc1C(=O)N

InChI:

InChI=1/C7H7FN2O/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5418 kcal/mol

Physical Properties
Molecular Weight: 154.144 g/mol	logS: -1.65286	SlogP: 0.5068	Reactive groups: 0

Topological Properties
Globularity: 1.81831e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 3.58516
Sterimol/B4: 4.59612	Sterimol/L: 9.59183

Surface and Volume Properties
Accessible surface: 310.224	Positive charged surface: 182.844	Negative charged surface: 127.38	Volume: 134.25
Hydrophobic surface: 151.072	Hydrophilic surface: 159.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.