MMsINC Database Search


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MMsINC code: MMs01249366

Type: Neutral
Formula: C₂₁H₁₃Cl₂N

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(Cl)cc2)c(c1)-c1ccccc1

InChI:

InChI=1/C21H13Cl2N/c22-16-8-6-15(7-9-16)21-13-18(14-4-2-1-3-5-14)19-12-17(23)10-11-20(19)24-21/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6004 kcal/mol

Physical Properties
Molecular Weight: 350.248 g/mol	logS: -8.26356	SlogP: 6.8756	Reactive groups: 0

Topological Properties
Globularity: 0.032241	Sterimol/B1: 2.52079	Sterimol/B2: 3.0523	Sterimol/B3: 3.1018
Sterimol/B4: 9.40545	Sterimol/L: 15.6358

Surface and Volume Properties
Accessible surface: 580.599	Positive charged surface: 224.805	Negative charged surface: 341.98	Volume: 321
Hydrophobic surface: 560.916	Hydrophilic surface: 19.683

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.