MMsINC Database Search


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

MMsINC code: MMs01729337

Type: Tautomer
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1ccc(N2CCN(\N=C/c3ccncc3)CC2)cc1

InChI:

InChI=1/C16H17ClN4/c17-15-1-3-16(4-2-15)20-9-11-21(12-10-20)19-13-14-5-7-18-8-6-14/h1-8,13H,9-12H2/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.268 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -2.60537	SlogP: 2.8911	Reactive groups: 0

Topological Properties
Globularity: 0.107086	Sterimol/B1: 2.45718	Sterimol/B2: 3.76853	Sterimol/B3: 4.12732
Sterimol/B4: 4.94878	Sterimol/L: 17.1021

Surface and Volume Properties
Accessible surface: 517.524	Positive charged surface: 334.311	Negative charged surface: 183.212	Volume: 283.375
Hydrophobic surface: 454.957	Hydrophilic surface: 62.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01729336
IBS-ZINC00072553