MMsINC Database Search


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MMsINC code: MMs02996612

Type: Tautomer
Formula: C₁₅H₁₀Cl₂N₂O₄

SMILES:

Clc1ccc(NC(=O)/C(/Cl)=C(\O)/c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H10Cl2N2O4/c16-10-3-5-11(6-4-10)18-15(21)13(17)14(20)9-1-7-12(8-2-9)19(22)23/h1-8,20H,(H,18,21)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.97 kcal/mol

Physical Properties
Molecular Weight: 353.161 g/mol	logS: -5.89012	SlogP: 4.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0845388	Sterimol/B1: 2.27665	Sterimol/B2: 4.29644	Sterimol/B3: 5.60747
Sterimol/B4: 6.05653	Sterimol/L: 13.9598

Surface and Volume Properties
Accessible surface: 546.678	Positive charged surface: 205.119	Negative charged surface: 341.559	Volume: 281.625
Hydrophobic surface: 411.178	Hydrophilic surface: 135.5

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

search links for this molecule:

Parent related molecule:

MMs02996611
PUBCHEM-ZINC03121899