MMsINC Database Search


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

MMsINC code: MMs03537602

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4635 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.07241	SlogP: -2.2681	Reactive groups: 0

Topological Properties
Globularity: 0.138399	Sterimol/B1: 2.68112	Sterimol/B2: 4.20959	Sterimol/B3: 4.26574
Sterimol/B4: 4.37972	Sterimol/L: 12.5593

Surface and Volume Properties
Accessible surface: 418.341	Positive charged surface: 292.618	Negative charged surface: 125.723	Volume: 203.75
Hydrophobic surface: 159.577	Hydrophilic surface: 258.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.