MMsINC Database Search


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MMsINC code: MMs01308465

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1c(Nc2ccc(cc2)C)c2cc(ccc2nc1Cl)C

InChI:

InChI=1/C17H14Cl2N2/c1-10-3-6-12(7-4-10)20-16-13-9-11(2)5-8-14(13)21-17(19)15(16)18/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)=92.4364 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -6.32142	SlogP: 5.90204	Reactive groups: 0

Topological Properties
Globularity: 0.141404	Sterimol/B1: 2.54032	Sterimol/B2: 4.2972	Sterimol/B3: 5.23078
Sterimol/B4: 7.76317	Sterimol/L: 13.4425

Surface and Volume Properties
Accessible surface: 537.74	Positive charged surface: 254.673	Negative charged surface: 280.284	Volume: 289.625
Hydrophobic surface: 495.503	Hydrophilic surface: 42.237

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.