MMsINC Database Search


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

MMsINC code: MMs00609397

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H9ClN2O3/c14-11-7-6-10(8-12(11)16(18)19)15-13(17)9-4-2-1-3-5-9/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5368 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -4.87939	SlogP: 3.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0164659	Sterimol/B1: 2.49111	Sterimol/B2: 2.64459	Sterimol/B3: 4.06467
Sterimol/B4: 4.69984	Sterimol/L: 15.3278

Surface and Volume Properties
Accessible surface: 471.18	Positive charged surface: 187.954	Negative charged surface: 283.226	Volume: 233.875
Hydrophobic surface: 361.647	Hydrophilic surface: 109.533

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.