MMsINC Database Search


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MMsINC code: MMs02996614

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/h1-8,13H,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.606 kcal/mol

Physical Properties
Molecular Weight: 353.161 g/mol	logS: -5.97602	SlogP: 4.0969	Reactive groups: 0

Topological Properties
Globularity: 0.071724	Sterimol/B1: 2.28007	Sterimol/B2: 3.70021	Sterimol/B3: 5.22527
Sterimol/B4: 5.83219	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 548.631	Positive charged surface: 190.46	Negative charged surface: 358.171	Volume: 284.25
Hydrophobic surface: 347.376	Hydrophilic surface: 201.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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