MMsINC Database Search


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

MMsINC code: MMs00623824

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C17H13FN2O2/c18-15-7-5-13(6-8-15)11-19-12-14(9-10-20(21)22)16-3-1-2-4-17(16)19/h1-10,12H,11H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9619 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.63851	SlogP: 4.3425	Reactive groups: 1

Topological Properties
Globularity: 0.111035	Sterimol/B1: 2.44001	Sterimol/B2: 3.10296	Sterimol/B3: 4.40801
Sterimol/B4: 9.00219	Sterimol/L: 14.1452

Surface and Volume Properties
Accessible surface: 519.682	Positive charged surface: 227.784	Negative charged surface: 286.055	Volume: 273.125
Hydrophobic surface: 411.381	Hydrophilic surface: 108.301

Pharmacophoric Properties
Hydrogen bond donors: 0	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.