MMsINC Database Search


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MMsINC code: MMs00591322

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(Cl)cc3)C)ccc1C

InChI:

InChI=1/C17H14Cl2N2/c1-10-3-5-13(9-15(10)19)21-17-7-11(2)20-16-6-4-12(18)8-14(16)17/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0378 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -5.53618	SlogP: 5.90204	Reactive groups: 0

Topological Properties
Globularity: 0.0392254	Sterimol/B1: 3.16756	Sterimol/B2: 3.75572	Sterimol/B3: 5.613
Sterimol/B4: 5.73613	Sterimol/L: 15.1869

Surface and Volume Properties
Accessible surface: 534.48	Positive charged surface: 245.704	Negative charged surface: 283.878	Volume: 287.375
Hydrophobic surface: 507.004	Hydrophilic surface: 27.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.