MMsINC Database Search


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

MMsINC code: MMs02929074

Type: Neutral
Formula: C₁₃H₁₃ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cn(nc1C(=O)N)CC

InChI:

InChI=1/C13H13ClN4O2/c1-2-18-7-10(11(17-18)12(15)19)16-13(20)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5747 kcal/mol

Physical Properties
Molecular Weight: 292.726 g/mol	logS: -3.15146	SlogP: 2.174	Reactive groups: 0

Topological Properties
Globularity: 0.015947	Sterimol/B1: 2.43878	Sterimol/B2: 3.58292	Sterimol/B3: 3.73666
Sterimol/B4: 7.24613	Sterimol/L: 15.3123

Surface and Volume Properties
Accessible surface: 507.037	Positive charged surface: 293.847	Negative charged surface: 213.19	Volume: 256.625
Hydrophobic surface: 330.094	Hydrophilic surface: 176.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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.