MMsINC Database Search


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MMsINC code: MMs00109828

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C13H8Cl2N2O3/c14-8-1-4-10(5-2-8)16-13(18)11-6-3-9(15)7-12(11)17(19)20/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7594 kcal/mol

Physical Properties
Molecular Weight: 311.124 g/mol	logS: -5.61368	SlogP: 4.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0843446	Sterimol/B1: 2.4132	Sterimol/B2: 3.39538	Sterimol/B3: 4.79924
Sterimol/B4: 5.66665	Sterimol/L: 16.6363

Surface and Volume Properties
Accessible surface: 493.815	Positive charged surface: 167.474	Negative charged surface: 326.341	Volume: 249.25
Hydrophobic surface: 395.782	Hydrophilic surface: 98.033

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.