MMsINC Database Search


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MMsINC code: MMs01072912

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)cc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.613 kcal/mol

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

Topological Properties
Globularity: 0.0156016	Sterimol/B1: 2.73915	Sterimol/B2: 2.79443	Sterimol/B3: 4.93767
Sterimol/B4: 5.23335	Sterimol/L: 15.8142

Surface and Volume Properties
Accessible surface: 514.4	Positive charged surface: 147.902	Negative charged surface: 366.499	Volume: 262.5
Hydrophobic surface: 407.471	Hydrophilic surface: 106.929

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.