MMsINC Database Search


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

MMsINC code: MMs03031268

Type: Neutral
Formula: C₁₂H₁₃ClN₄

SMILES:

Clc1ccc(cc1)Cc1c(nc(nc1N)N)C

InChI:

InChI=1/C12H13ClN4/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5131 kcal/mol

Physical Properties
Molecular Weight: 248.717 g/mol	logS: -3.49311	SlogP: 2.19359	Reactive groups: 0

Topological Properties
Globularity: 0.183475	Sterimol/B1: 2.279	Sterimol/B2: 3.13468	Sterimol/B3: 4.76166
Sterimol/B4: 7.04543	Sterimol/L: 13.4184

Surface and Volume Properties
Accessible surface: 444.282	Positive charged surface: 255.427	Negative charged surface: 188.855	Volume: 229.25
Hydrophobic surface: 283.126	Hydrophilic surface: 161.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.