MMsINC Database Search


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MMsINC code: MMs01222263

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1637 kcal/mol

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

Topological Properties
Globularity: 0.0190452	Sterimol/B1: 2.59181	Sterimol/B2: 2.78514	Sterimol/B3: 4.79353
Sterimol/B4: 5.3653	Sterimol/L: 14.5901

Surface and Volume Properties
Accessible surface: 461.957	Positive charged surface: 183.984	Negative charged surface: 277.973	Volume: 233.375
Hydrophobic surface: 350.294	Hydrophilic surface: 111.663

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

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Ions/Tautomers related molecules: no related molecules available.