MMsINC Database Search


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MMsINC code: MMs03303447

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂

SMILES:

Clc1ccccc1-c1nc2c(n1Cc1ccccc1Cl)cccc2

InChI:

InChI=1/C20H14Cl2N2/c21-16-9-3-1-7-14(16)13-24-19-12-6-5-11-18(19)23-20(24)15-8-2-4-10-17(15)22/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1353 kcal/mol

Physical Properties
Molecular Weight: 353.252 g/mol	logS: -7.62073	SlogP: 6.3248	Reactive groups: 0

Topological Properties
Globularity: 0.177654	Sterimol/B1: 3.31046	Sterimol/B2: 4.03793	Sterimol/B3: 4.39775
Sterimol/B4: 7.45092	Sterimol/L: 13.701

Surface and Volume Properties
Accessible surface: 534.67	Positive charged surface: 249.348	Negative charged surface: 285.322	Volume: 322
Hydrophobic surface: 510.172	Hydrophilic surface: 24.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.