MMsINC Database Search


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MMsINC code: MMs02159126

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N(CCC#N)CC

InChI:

InChI=1/C16H15Cl2N3O2/c1-3-21(9-5-8-19)16(22)13-10(2)23-20-15(13)14-11(17)6-4-7-12(14)18/h4,6-7H,3,5,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5892 kcal/mol

Physical Properties
Molecular Weight: 352.221 g/mol	logS: -4.83502	SlogP: 4.3326	Reactive groups: 0

Topological Properties
Globularity: 0.256555	Sterimol/B1: 2.51185	Sterimol/B2: 4.83824	Sterimol/B3: 6.31119
Sterimol/B4: 7.17095	Sterimol/L: 13.5123

Surface and Volume Properties
Accessible surface: 534.963	Positive charged surface: 257.15	Negative charged surface: 277.813	Volume: 309
Hydrophobic surface: 412.112	Hydrophilic surface: 122.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.