MMsINC Database Search


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MMsINC code: MMs00075357

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8122 kcal/mol

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

Topological Properties
Globularity: 0.0144431	Sterimol/B1: 2.30603	Sterimol/B2: 3.16446	Sterimol/B3: 3.41962
Sterimol/B4: 5.89981	Sterimol/L: 16.5139

Surface and Volume Properties
Accessible surface: 503.308	Positive charged surface: 143.695	Negative charged surface: 359.613	Volume: 263.625
Hydrophobic surface: 398.362	Hydrophilic surface: 104.946

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.