MMsINC Database Search


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MMsINC code: MMs02901150

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃

SMILES:

Clc1c(cccc1Cl)-c1cc(nc(N)c1C#N)CC(C)C

InChI:

InChI=1/C16H15Cl2N3/c1-9(2)6-10-7-12(13(8-19)16(20)21-10)11-4-3-5-14(17)15(11)18/h3-5,7,9H,6H2,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8385 kcal/mol

Physical Properties
Molecular Weight: 320.223 g/mol	logS: -5.95037	SlogP: 4.70775	Reactive groups: 0

Topological Properties
Globularity: 0.125271	Sterimol/B1: 2.56373	Sterimol/B2: 3.51867	Sterimol/B3: 4.86721
Sterimol/B4: 6.69657	Sterimol/L: 14.45

Surface and Volume Properties
Accessible surface: 531.04	Positive charged surface: 276.906	Negative charged surface: 252.827	Volume: 293.125
Hydrophobic surface: 368.5	Hydrophilic surface: 162.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.