MMsINC Database Search


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

MMsINC code: MMs02464168

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CN2C1=NC(=NC2=O)N

InChI:

InChI=1/C10H13N5O5/c11-8-12-9-14(1-2-15(9)10(19)13-8)7-6(18)5(17)4(3-16)20-7/h1-2,4-7,16-18H,3H2,(H2,11,13,19)/t4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.98 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.26127	SlogP: -2.6815	Reactive groups: 0

Topological Properties
Globularity: 0.106888	Sterimol/B1: 2.8164	Sterimol/B2: 3.22018	Sterimol/B3: 3.6009
Sterimol/B4: 7.29998	Sterimol/L: 12.3332

Surface and Volume Properties
Accessible surface: 464.009	Positive charged surface: 324.39	Negative charged surface: 139.618	Volume: 229.375
Hydrophobic surface: 179.225	Hydrophilic surface: 284.784

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.