MMsINC Database Search


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MMsINC code: MMs02237187

Type: Neutral
Formula: C₁₃H₁₅Cl₃N₂

SMILES:

Clc1cccc(Cl)c1\N=C(/NC(C)(C)C)\C(Cl)=C

InChI:

InChI=1/C13H15Cl3N2/c1-8(14)12(18-13(2,3)4)17-11-9(15)6-5-7-10(11)16/h5-7H,1H2,2-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.787 kcal/mol

Physical Properties
Molecular Weight: 305.636 g/mol	logS: -5.45901	SlogP: 5.2729	Reactive groups: 0

Topological Properties
Globularity: 0.189168	Sterimol/B1: 2.40284	Sterimol/B2: 3.50863	Sterimol/B3: 6.01177
Sterimol/B4: 6.77399	Sterimol/L: 13.0353

Surface and Volume Properties
Accessible surface: 472.71	Positive charged surface: 218.987	Negative charged surface: 253.723	Volume: 270.375
Hydrophobic surface: 381.022	Hydrophilic surface: 91.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.