MMsINC Database Search


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MMsINC code: MMs02878764

Type: Neutral
Formula: C₁₆H₁₃Cl₂N

SMILES:

ClCN(CCl)c1cc2c(cc1)cc1c(c2)cccc1

InChI:

InChI=1/C16H13Cl2N/c17-10-19(11-18)16-6-5-14-7-12-3-1-2-4-13(12)8-15(14)9-16/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3347 kcal/mol

Physical Properties
Molecular Weight: 290.193 g/mol	logS: -6.00961	SlogP: 5.192	Reactive groups: 1

Topological Properties
Globularity: 0.0170702	Sterimol/B1: 3.67939	Sterimol/B2: 3.69057	Sterimol/B3: 4.32645
Sterimol/B4: 4.67377	Sterimol/L: 14.7618

Surface and Volume Properties
Accessible surface: 506.233	Positive charged surface: 209.289	Negative charged surface: 274.801	Volume: 269.25
Hydrophobic surface: 359.268	Hydrophilic surface: 146.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.