MMsINC Database Search


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

MMsINC code: MMs01998052

Type: Neutral
Formula: C₂₀H₁₅ClN₄

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C20H15ClN4/c1-13-9-10-22-18(11-13)24-20-23-17-8-7-15(21)12-16(17)19(25-20)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9112 kcal/mol

Physical Properties
Molecular Weight: 346.821 g/mol	logS: -7.01299	SlogP: 5.39722	Reactive groups: 0

Topological Properties
Globularity: 0.0180897	Sterimol/B1: 2.86125	Sterimol/B2: 2.86285	Sterimol/B3: 3.69749
Sterimol/B4: 7.91358	Sterimol/L: 16.8342

Surface and Volume Properties
Accessible surface: 593.803	Positive charged surface: 321.674	Negative charged surface: 264.32	Volume: 325.75
Hydrophobic surface: 525.373	Hydrophilic surface: 68.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.