MMsINC Database Search


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MMsINC code: MMs02819531

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1Cn1cc(nc1C)C

InChI:

InChI=1/C12H12Cl2N2/c1-8-6-16(9(2)15-8)7-10-3-4-11(13)5-12(10)14/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8854 kcal/mol

Physical Properties
Molecular Weight: 255.148 g/mol	logS: -3.42527	SlogP: 4.12144	Reactive groups: 0

Topological Properties
Globularity: 0.146165	Sterimol/B1: 2.98551	Sterimol/B2: 3.56647	Sterimol/B3: 4.64387
Sterimol/B4: 6.03749	Sterimol/L: 13.3747

Surface and Volume Properties
Accessible surface: 447.988	Positive charged surface: 213.552	Negative charged surface: 234.436	Volume: 232.125
Hydrophobic surface: 411.093	Hydrophilic surface: 36.895

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.