MMsINC Database Search


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MMsINC code: MMs02144708

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5208 kcal/mol

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

Topological Properties
Globularity: 0.0460025	Sterimol/B1: 3.56754	Sterimol/B2: 3.70877	Sterimol/B3: 3.97715
Sterimol/B4: 6.8969	Sterimol/L: 14.2016

Surface and Volume Properties
Accessible surface: 503.293	Positive charged surface: 202.931	Negative charged surface: 290.604	Volume: 267.5
Hydrophobic surface: 403.007	Hydrophilic surface: 100.286

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

MMs02144709
MAYBRIDGE-ZINC00164160