MMsINC Database Search


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MMsINC code: MMs00824490

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cc(ccc1)CNc1nc2c(ccc(Cl)c2)c(c1)C

InChI:

InChI=1/C17H14Cl2N2/c1-11-7-17(20-10-12-3-2-4-13(18)8-12)21-16-9-14(19)5-6-15(11)16/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5681 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -5.79154	SlogP: 5.72852	Reactive groups: 0

Topological Properties
Globularity: 0.0556418	Sterimol/B1: 2.15274	Sterimol/B2: 3.71987	Sterimol/B3: 4.63902
Sterimol/B4: 8.21596	Sterimol/L: 16.2822

Surface and Volume Properties
Accessible surface: 552.643	Positive charged surface: 248.835	Negative charged surface: 298.498	Volume: 289.875
Hydrophobic surface: 501.34	Hydrophilic surface: 51.303

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.