MMsINC Database Search


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MMsINC code: MMs02632876

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H8Cl2N2O3/c14-8-5-6-10(15)11(7-8)16-13(18)9-3-1-2-4-12(9)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)=86.7665 kcal/mol

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

Topological Properties
Globularity: 0.104336	Sterimol/B1: 2.42748	Sterimol/B2: 3.95259	Sterimol/B3: 5.15036
Sterimol/B4: 6.4402	Sterimol/L: 14.2286

Surface and Volume Properties
Accessible surface: 487.031	Positive charged surface: 167.672	Negative charged surface: 319.359	Volume: 249
Hydrophobic surface: 395.917	Hydrophilic surface: 91.114

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.