MMsINC Database Search


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

MMsINC code: MMs00600570

Type: Neutral
Formula: C₁₃H₁₀F₂N₂O₂

SMILES:

Fc1cc(NCc2cc([N+](=O)[O-])ccc2)ccc1F

InChI:

InChI=1/C13H10F2N2O2/c14-12-5-4-10(7-13(12)15)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7524 kcal/mol

Physical Properties
Molecular Weight: 264.231 g/mol	logS: -4.32943	SlogP: 3.7515	Reactive groups: 0

Topological Properties
Globularity: 0.0951067	Sterimol/B1: 2.41096	Sterimol/B2: 3.38968	Sterimol/B3: 4.20393
Sterimol/B4: 6.40467	Sterimol/L: 15.1728

Surface and Volume Properties
Accessible surface: 467.672	Positive charged surface: 202.434	Negative charged surface: 265.239	Volume: 226
Hydrophobic surface: 365.475	Hydrophilic surface: 102.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.