MMsINC Database Search


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MMsINC code: MMs00831399

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1c2c(nc(cc2C(O)=O)-c2ccccc2)c(Cl)cc1

InChI:

InChI=1/C16H9Cl2NO2/c17-11-6-7-12(18)15-14(11)10(16(20)21)8-13(19-15)9-4-2-1-3-5-9/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6462 kcal/mol

Physical Properties
Molecular Weight: 318.159 g/mol	logS: -5.80658	SlogP: 4.9068	Reactive groups: 0

Topological Properties
Globularity: 0.00927182	Sterimol/B1: 2.6528	Sterimol/B2: 2.90424	Sterimol/B3: 5.73465
Sterimol/B4: 5.80208	Sterimol/L: 14.1739

Surface and Volume Properties
Accessible surface: 497.308	Positive charged surface: 194.753	Negative charged surface: 291.741	Volume: 266.375
Hydrophobic surface: 399.862	Hydrophilic surface: 97.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00831400
CHEMDIV-ZINC00083620