MMsINC Database Search


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

MMsINC code: MMs02696813

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1Nc1ncccc1C)cccc2

InChI:

InChI=1/C20H17ClN4/c1-14-5-4-12-22-19(14)24-20-23-17-6-2-3-7-18(17)25(20)13-15-8-10-16(21)11-9-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6393 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.63643	SlogP: 5.45142	Reactive groups: 0

Topological Properties
Globularity: 0.104996	Sterimol/B1: 2.75456	Sterimol/B2: 5.11345	Sterimol/B3: 5.51893
Sterimol/B4: 8.12022	Sterimol/L: 13.6866

Surface and Volume Properties
Accessible surface: 591.545	Positive charged surface: 318.066	Negative charged surface: 273.479	Volume: 331
Hydrophobic surface: 545.688	Hydrophilic surface: 45.857

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.