MMsINC Database Search


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MMsINC code: MMs00588234

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C13H7Cl3N2O3/c14-10-4-2-8(18(20)21)6-9(10)13(19)17-7-1-3-11(15)12(16)5-7/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7454 kcal/mol

Physical Properties
Molecular Weight: 345.569 g/mol	logS: -6.34797	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0158863	Sterimol/B1: 2.23905	Sterimol/B2: 3.38465	Sterimol/B3: 3.41616
Sterimol/B4: 6.72353	Sterimol/L: 15.8393

Surface and Volume Properties
Accessible surface: 508.144	Positive charged surface: 146.647	Negative charged surface: 361.497	Volume: 262
Hydrophobic surface: 398.307	Hydrophilic surface: 109.837

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.