MMsINC Database Search


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

MMsINC code: MMs01206127

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃

SMILES:

Clc1ccccc1-c1nc(NC(C)C)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C17H15Cl2N3/c1-10(2)20-17-13-8-7-11(18)9-15(13)21-16(22-17)12-5-3-4-6-14(12)19/h3-10H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2699 kcal/mol

Physical Properties
Molecular Weight: 332.234 g/mol	logS: -7.0508	SlogP: 5.4239	Reactive groups: 0

Topological Properties
Globularity: 0.0455522	Sterimol/B1: 2.49659	Sterimol/B2: 2.52991	Sterimol/B3: 4.13959
Sterimol/B4: 11.0159	Sterimol/L: 13.3991

Surface and Volume Properties
Accessible surface: 550.898	Positive charged surface: 272.553	Negative charged surface: 266.509	Volume: 302
Hydrophobic surface: 474.157	Hydrophilic surface: 76.741

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.