MMsINC Database Search


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MMsINC code: MMs03449491

Type: Neutral
Formula: C₁₅H₁₁Cl₃N₂

SMILES:

Clc1cc2n(Cc3ccc(cc3)C)c(Cl)nc2cc1Cl

InChI:

InChI=1/C15H11Cl3N2/c1-9-2-4-10(5-3-9)8-20-14-7-12(17)11(16)6-13(14)19-15(20)18/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8181 kcal/mol

Physical Properties
Molecular Weight: 325.626 g/mol	logS: -6.74502	SlogP: 5.61962	Reactive groups: 0

Topological Properties
Globularity: 0.119691	Sterimol/B1: 2.60585	Sterimol/B2: 4.05761	Sterimol/B3: 4.73634
Sterimol/B4: 7.03944	Sterimol/L: 14.513

Surface and Volume Properties
Accessible surface: 515.381	Positive charged surface: 195.762	Negative charged surface: 319.619	Volume: 280
Hydrophobic surface: 467.871	Hydrophilic surface: 47.51

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.