MMsINC Database Search


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MMsINC code: MMs02893619

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2Cl)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1745 kcal/mol

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

Topological Properties
Globularity: 0.000107038	Sterimol/B1: 2.09891	Sterimol/B2: 2.11509	Sterimol/B3: 5.04929
Sterimol/B4: 6.79293	Sterimol/L: 14.1972

Surface and Volume Properties
Accessible surface: 480.4	Positive charged surface: 208.973	Negative charged surface: 260.356	Volume: 267.25
Hydrophobic surface: 377.09	Hydrophilic surface: 103.31

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

MMs02893620
PUBCHEM-ZINC02526022