MMsINC Database Search


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MMsINC code: MMs00495036

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1c(Nc2ccccc2C)c2c(nc1Cl)c(ccc2)C

InChI:

InChI=1/C17H14Cl2N2/c1-10-6-3-4-9-13(10)20-16-12-8-5-7-11(2)15(12)21-17(19)14(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)=119.868 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -5.69452	SlogP: 5.90204	Reactive groups: 0

Topological Properties
Globularity: 0.122505	Sterimol/B1: 2.37844	Sterimol/B2: 4.09527	Sterimol/B3: 5.92023
Sterimol/B4: 6.65403	Sterimol/L: 14.6313

Surface and Volume Properties
Accessible surface: 506.115	Positive charged surface: 256.022	Negative charged surface: 247.256	Volume: 287
Hydrophobic surface: 475.909	Hydrophilic surface: 30.206

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.