MMsINC Database Search


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

MMsINC code: MMs03826346

Type: Neutral
Formula: C₁₀H₁₀N₄O₅

SMILES:

O1C(C=O)C(O)C(O)C1n1c2ncnc(O)c2nc1

InChI:

InChI=1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.607 kcal/mol

Physical Properties
Molecular Weight: 266.213 g/mol	logS: -1.11494	SlogP: -1.5545	Reactive groups: 1

Topological Properties
Globularity: 0.0994478	Sterimol/B1: 2.44029	Sterimol/B2: 2.90279	Sterimol/B3: 3.72502
Sterimol/B4: 5.22487	Sterimol/L: 12.4158

Surface and Volume Properties
Accessible surface: 425.343	Positive charged surface: 294.792	Negative charged surface: 130.551	Volume: 213.375
Hydrophobic surface: 128.859	Hydrophilic surface: 296.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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

MMs03826347
PUBCHEM-ZINC06622431