MMsINC Database Search


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

MMsINC code: MMs02667683

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1ccccc1NC(=O)c1cc(F)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H8F2N2O3/c14-8-5-6-12(17(19)20)9(7-8)13(18)16-11-4-2-1-3-10(11)15/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0329 kcal/mol

Physical Properties
Molecular Weight: 278.214 g/mol	logS: -4.73506	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0913164	Sterimol/B1: 2.40536	Sterimol/B2: 4.60842	Sterimol/B3: 4.69398
Sterimol/B4: 5.02012	Sterimol/L: 14.2292

Surface and Volume Properties
Accessible surface: 452.447	Positive charged surface: 189.585	Negative charged surface: 262.862	Volume: 223.25
Hydrophobic surface: 357.335	Hydrophilic surface: 95.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.