MMsINC Database Search


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

MMsINC code: MMs00353197

Type: Neutral
Formula: C₈H₁₀ClN₃

SMILES:

Clc1nc(nc(C)c1CC=C)N

InChI:

InChI=1/C8H10ClN3/c1-3-4-6-5(2)11-8(10)12-7(6)9/h3H,1,4H2,2H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.42889 kcal/mol

Physical Properties
Molecular Weight: 183.642 g/mol	logS: -3.12746	SlogP: 1.74909	Reactive groups: 0

Topological Properties
Globularity: 0.0985906	Sterimol/B1: 2.07971	Sterimol/B2: 2.78727	Sterimol/B3: 3.16833
Sterimol/B4: 7.16659	Sterimol/L: 11.2368

Surface and Volume Properties
Accessible surface: 367.793	Positive charged surface: 211.716	Negative charged surface: 156.077	Volume: 171.625
Hydrophobic surface: 209.053	Hydrophilic surface: 158.74

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.