MMsINC Database Search


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

MMsINC code: MMs03345493

Type: Ionized
Formula: C₁₆H₉ClFN₂O₂-

SMILES:

Clc1ccccc1-c1n(nc(c1)C(=O)[O-])-c1ccc(F)cc1

InChI:

InChI=1/C16H10ClFN2O2/c17-13-4-2-1-3-12(13)15-9-14(16(21)22)19-20(15)11-7-5-10(18)6-8-11/h1-9H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3777 kcal/mol

Physical Properties
Molecular Weight: 315.711 g/mol	logS: -5.34601	SlogP: 2.6953	Reactive groups: 0

Topological Properties
Globularity: 0.138492	Sterimol/B1: 2.45084	Sterimol/B2: 4.60775	Sterimol/B3: 6.08606
Sterimol/B4: 8.10861	Sterimol/L: 12.3431

Surface and Volume Properties
Accessible surface: 506.966	Positive charged surface: 204.359	Negative charged surface: 302.607	Volume: 270.25
Hydrophobic surface: 402.353	Hydrophilic surface: 104.613

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

Parent related molecule:

MMs03345492
PUBCHEM-ZINC05680045