MMsINC Database Search


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MMsINC code: MMs02335110

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cc(N(C)C)ccc1\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl2N2/c1-21(2)16-8-5-13(17(19)10-16)9-14(11-20)12-3-6-15(18)7-4-12/h3-10H,1-2H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5514 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -5.41511	SlogP: 5.12358	Reactive groups: 0

Topological Properties
Globularity: 0.130745	Sterimol/B1: 2.55214	Sterimol/B2: 4.62909	Sterimol/B3: 4.97985
Sterimol/B4: 7.46977	Sterimol/L: 13.9115

Surface and Volume Properties
Accessible surface: 539.597	Positive charged surface: 281.318	Negative charged surface: 258.279	Volume: 296.5
Hydrophobic surface: 465.997	Hydrophilic surface: 73.6

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.