MMsINC Database Search


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

MMsINC code: MMs03522433

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

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

InChI:

InChI=1/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7337 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.08936	SlogP: -1.878	Reactive groups: 0

Topological Properties
Globularity: 0.10121	Sterimol/B1: 2.44308	Sterimol/B2: 3.31043	Sterimol/B3: 4.2139
Sterimol/B4: 5.1328	Sterimol/L: 12.7757

Surface and Volume Properties
Accessible surface: 450.622	Positive charged surface: 313.226	Negative charged surface: 137.396	Volume: 221.875
Hydrophobic surface: 188.218	Hydrophilic surface: 262.404

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.