MMsINC Database Search


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MMsINC code: MMs02216371

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)/C(=C/c1ccc(N(C)C)cc1)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8736 kcal/mol

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

Topological Properties
Globularity: 0.0248257	Sterimol/B1: 2.56931	Sterimol/B2: 2.83873	Sterimol/B3: 3.75177
Sterimol/B4: 5.90107	Sterimol/L: 17.7799

Surface and Volume Properties
Accessible surface: 553.563	Positive charged surface: 287.059	Negative charged surface: 266.505	Volume: 295.375
Hydrophobic surface: 498.393	Hydrophilic surface: 55.17

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.