MMsINC Database Search


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

MMsINC code: MMs03505284

Type: Neutral
Formula: C₁₈H₁₇ClN₄

SMILES:

Clc1n(nc(C)c1\C=N\Nc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H17ClN4/c1-13-8-10-16(11-9-13)23-18(19)17(14(2)22-23)12-20-21-15-6-4-3-5-7-15/h3-12,21H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.472 kcal/mol

Physical Properties
Molecular Weight: 324.815 g/mol	logS: -4.99368	SlogP: 4.58854	Reactive groups: 0

Topological Properties
Globularity: 0.0141473	Sterimol/B1: 2.70567	Sterimol/B2: 2.80974	Sterimol/B3: 2.81112
Sterimol/B4: 8.83703	Sterimol/L: 17.7001

Surface and Volume Properties
Accessible surface: 597.347	Positive charged surface: 317.504	Negative charged surface: 279.843	Volume: 314
Hydrophobic surface: 543.664	Hydrophilic surface: 53.683

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.