MMsINC Database Search


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MMsINC code: MMs03021674

Type: Neutral
Formula: C₁₁H₁₂Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1\N=C\1/N(CCC/1)C

InChI:

InChI=1/C11H12Cl2N2/c1-15-6-2-3-11(15)14-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5032 kcal/mol

Physical Properties
Molecular Weight: 243.137 g/mol	logS: -3.27686	SlogP: 3.749	Reactive groups: 0

Topological Properties
Globularity: 0.130368	Sterimol/B1: 2.37454	Sterimol/B2: 2.55402	Sterimol/B3: 4.3887
Sterimol/B4: 6.02117	Sterimol/L: 13.0664

Surface and Volume Properties
Accessible surface: 433.115	Positive charged surface: 235.537	Negative charged surface: 197.577	Volume: 216.375
Hydrophobic surface: 413.713	Hydrophilic surface: 19.402

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.