MMsINC Database Search


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MMsINC code: MMs02216373

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cccc(Cl)c1/C(=C/c1ccc(N(C)C)cc1)/C#N

InChI:

InChI=1/C17H14Cl2N2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0727 kcal/mol

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

Topological Properties
Globularity: 0.046343	Sterimol/B1: 2.68712	Sterimol/B2: 3.86348	Sterimol/B3: 4.01437
Sterimol/B4: 5.39778	Sterimol/L: 16.447

Surface and Volume Properties
Accessible surface: 538.487	Positive charged surface: 286.132	Negative charged surface: 252.355	Volume: 294.625
Hydrophobic surface: 488.087	Hydrophilic surface: 50.4

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.