MMsINC Database Search


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

MMsINC code: MMs00900244

Type: Neutral
Formula: C₂₁H₁₇ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCC=C)-c2ccccc2)ccc1

InChI:

InChI=1/C21H17ClN4/c1-2-11-23-20-19-18(15-7-4-3-5-8-15)13-26(21(19)25-14-24-20)17-10-6-9-16(22)12-17/h2-10,12-14H,1,11H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0578 kcal/mol

Physical Properties
Molecular Weight: 360.848 g/mol	logS: -7.29719	SlogP: 5.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0582914	Sterimol/B1: 2.81282	Sterimol/B2: 3.86098	Sterimol/B3: 4.45462
Sterimol/B4: 7.8751	Sterimol/L: 16.9595

Surface and Volume Properties
Accessible surface: 615.781	Positive charged surface: 339.388	Negative charged surface: 272.069	Volume: 345.25
Hydrophobic surface: 497.658	Hydrophilic surface: 118.123

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.