MMsINC Database Search


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

MMsINC code: MMs02460170

Type: Neutral
Formula: C₉H₁₃ClN₄O₃

SMILES:

Clc1ncnc(NC2COC(CO)C2O)c1N

InChI:

InChI=1/C9H13ClN4O3/c10-8-6(11)9(13-3-12-8)14-4-2-17-5(1-15)7(4)16/h3-5,7,15-16H,1-2,11H2,(H,12,13,14)/t4-,5+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2849 kcal/mol

Physical Properties
Molecular Weight: 260.681 g/mol	logS: -1.04829	SlogP: -0.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0793908	Sterimol/B1: 2.55051	Sterimol/B2: 3.3389	Sterimol/B3: 3.80004
Sterimol/B4: 5.97385	Sterimol/L: 15.157

Surface and Volume Properties
Accessible surface: 451.343	Positive charged surface: 306.387	Negative charged surface: 144.955	Volume: 216.75
Hydrophobic surface: 226.1	Hydrophilic surface: 225.243

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.