MMsINC Database Search


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MMsINC code: MMs00043304

Type: Ionized
Formula: C₁₆H₉Cl₂N₂O₂-

SMILES:

Clc1ccccc1-c1nn(c(Cl)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H10Cl2N2O2/c17-12-9-5-4-8-11(12)14-13(16(21)22)15(18)20(19-14)10-6-2-1-3-7-10/h1-9H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6486 kcal/mol

Physical Properties
Molecular Weight: 332.166 g/mol	logS: -5.94366	SlogP: 3.2096	Reactive groups: 0

Topological Properties
Globularity: 0.071798	Sterimol/B1: 3.35906	Sterimol/B2: 3.67722	Sterimol/B3: 4.28111
Sterimol/B4: 7.06297	Sterimol/L: 14.7805

Surface and Volume Properties
Accessible surface: 522.895	Positive charged surface: 190.076	Negative charged surface: 332.818	Volume: 279.75
Hydrophobic surface: 445.672	Hydrophilic surface: 77.223

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

MMs00043303
APOLLO-ZINC00129904