MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02407911

Type: Tautomer
Formula: C₁₁H₁₂Cl₂N₂

SMILES:

Clc1cc(NC(=N)\C(=C\C)\C)ccc1Cl

InChI:

InChI=1/C11H12Cl2N2/c1-3-7(2)11(14)15-8-4-5-9(12)10(13)6-8/h3-6H,1-2H3,(H2,14,15)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8242 kcal/mol

Physical Properties
Molecular Weight: 243.137 g/mol	logS: -4.09989	SlogP: 4.34877	Reactive groups: 0

Topological Properties
Globularity: 0.166259	Sterimol/B1: 3.78491	Sterimol/B2: 3.79655	Sterimol/B3: 4.17109
Sterimol/B4: 4.22458	Sterimol/L: 13.5694

Surface and Volume Properties
Accessible surface: 450.498	Positive charged surface: 211.197	Negative charged surface: 239.301	Volume: 222
Hydrophobic surface: 394.472	Hydrophilic surface: 56.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02407910
NCID-ZINC04803195