MMsINC Database Search


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

MMsINC code: MMs03153923

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl3N3/c1-23-16(12-3-5-13(18)6-4-12)10-22-17(23)21-9-11-2-7-14(19)15(20)8-11/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8214 kcal/mol

Physical Properties
Molecular Weight: 366.679 g/mol	logS: -6.64726	SlogP: 6.285	Reactive groups: 0

Topological Properties
Globularity: 0.0462771	Sterimol/B1: 2.4554	Sterimol/B2: 3.96036	Sterimol/B3: 4.55494
Sterimol/B4: 5.86351	Sterimol/L: 19.7176

Surface and Volume Properties
Accessible surface: 591.945	Positive charged surface: 276.069	Negative charged surface: 315.876	Volume: 320.125
Hydrophobic surface: 552.099	Hydrophilic surface: 39.846

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.