MMsINC Database Search


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MMsINC code: MMs01898926

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₄

SMILES:

Clc1cc(NC(=O)\C=C\c2ccc([N+](=O)[O-])cc2)cc(Cl)c1O

InChI:

InChI=1/C15H10Cl2N2O4/c16-12-7-10(8-13(17)15(12)21)18-14(20)6-3-9-1-4-11(5-2-9)19(22)23/h1-8,21H,(H,18,20)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1371 kcal/mol

Physical Properties
Molecular Weight: 353.161 g/mol	logS: -5.75755	SlogP: 4.2591	Reactive groups: 0

Topological Properties
Globularity: 0.00832341	Sterimol/B1: 2.76621	Sterimol/B2: 3.10399	Sterimol/B3: 3.33757
Sterimol/B4: 5.77241	Sterimol/L: 18.701

Surface and Volume Properties
Accessible surface: 563.487	Positive charged surface: 201.267	Negative charged surface: 362.22	Volume: 284.875
Hydrophobic surface: 396.394	Hydrophilic surface: 167.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.