MMsINC Database Search


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

MMsINC code: MMs03876544

Type: Neutral
Formula: C₁₁H₁₂ClN₅

SMILES:

Clc1cc(ccc1)CNc1nnnn1CC=C

InChI:

InChI=1/C11H12ClN5/c1-2-6-17-11(14-15-16-17)13-8-9-4-3-5-10(12)7-9/h2-5,7H,1,6,8H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0211 kcal/mol

Physical Properties
Molecular Weight: 249.705 g/mol	logS: -2.62609	SlogP: 2.6574	Reactive groups: 0

Topological Properties
Globularity: 0.113341	Sterimol/B1: 2.48217	Sterimol/B2: 3.60939	Sterimol/B3: 3.96346
Sterimol/B4: 6.71915	Sterimol/L: 13.2042

Surface and Volume Properties
Accessible surface: 480.743	Positive charged surface: 219.219	Negative charged surface: 227.953	Volume: 230.5
Hydrophobic surface: 354.581	Hydrophilic surface: 126.162

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.