MMsINC Database Search


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

MMsINC code: MMs03465836

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N(O)C)c2nc1

InChI:

InChI=1/C11H15N5O5/c1-15(20)9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-20H,2H2,1H3/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.322 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.84165	SlogP: -1.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0501667	Sterimol/B1: 2.8529	Sterimol/B2: 3.19658	Sterimol/B3: 3.90546
Sterimol/B4: 4.83981	Sterimol/L: 14.989

Surface and Volume Properties
Accessible surface: 501.48	Positive charged surface: 404.011	Negative charged surface: 97.4684	Volume: 250.5
Hydrophobic surface: 243.325	Hydrophilic surface: 258.155

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03465837
PUBCHEM-ZINC05965827