MMsINC Database Search


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MMsINC code: MMs00775798

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₄

SMILES:

Clc1cc(NC(=O)c2cc(Cl)ccc2OC)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C15H12Cl2N2O4/c1-8-5-13(19(21)22)11(17)7-12(8)18-15(20)10-6-9(16)3-4-14(10)23-2/h3-7H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.341 kcal/mol

Physical Properties
Molecular Weight: 355.177 g/mol	logS: -5.82453	SlogP: 4.47092	Reactive groups: 0

Topological Properties
Globularity: 0.0219339	Sterimol/B1: 2.22551	Sterimol/B2: 3.45291	Sterimol/B3: 3.54506
Sterimol/B4: 7.77925	Sterimol/L: 15.5216

Surface and Volume Properties
Accessible surface: 551.714	Positive charged surface: 248.778	Negative charged surface: 302.936	Volume: 290.625
Hydrophobic surface: 453.399	Hydrophilic surface: 98.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.