MMsINC Database Search


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

MMsINC code: MMs03303076

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=C2NC=NC2=NC1=O

InChI:

InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-1-4-8(12-3-11-4)13-10(14)18/h1,3,5-7,9,15-17H,2H2,(H,11,12,13,18)/t5-,6+,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.124 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.55917	SlogP: -2.2676	Reactive groups: 0

Topological Properties
Globularity: 0.105606	Sterimol/B1: 3.04967	Sterimol/B2: 3.74278	Sterimol/B3: 4.52367
Sterimol/B4: 5.17901	Sterimol/L: 12.1224

Surface and Volume Properties
Accessible surface: 432.46	Positive charged surface: 307.517	Negative charged surface: 124.943	Volume: 215.875
Hydrophobic surface: 138.431	Hydrophilic surface: 294.029

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.