MMsINC Database Search


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MMsINC code: MMs01588552

Type: Neutral
Formula: C₁₃H₉Cl₂N₃O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C13H9Cl2N3O4/c14-8-1-4-12(16-6-8)17-13(19)7-22-11-3-2-9(18(20)21)5-10(11)15/h1-6H,7H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5917 kcal/mol

Physical Properties
Molecular Weight: 342.138 g/mol	logS: -4.74362	SlogP: 3.3141	Reactive groups: 0

Topological Properties
Globularity: 0.00294054	Sterimol/B1: 2.28276	Sterimol/B2: 2.4668	Sterimol/B3: 2.68006
Sterimol/B4: 6.31505	Sterimol/L: 18.9795

Surface and Volume Properties
Accessible surface: 540.206	Positive charged surface: 222.046	Negative charged surface: 318.16	Volume: 269.25
Hydrophobic surface: 393.973	Hydrophilic surface: 146.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.