MMsINC Database Search


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

MMsINC code: MMs03334413

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(/C(=N\O)/N)c1N

InChI:

InChI=1/C9H15N5O5/c10-7(13-18)4-8(11)14(2-12-4)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-18H,1,11H2,(H2,10,13)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.091 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.2999	SlogP: -2.7332	Reactive groups: 0

Topological Properties
Globularity: 0.0569861	Sterimol/B1: 2.70096	Sterimol/B2: 3.01661	Sterimol/B3: 3.64605
Sterimol/B4: 6.0468	Sterimol/L: 13.8068

Surface and Volume Properties
Accessible surface: 457.471	Positive charged surface: 333.804	Negative charged surface: 123.667	Volume: 228.25
Hydrophobic surface: 129.974	Hydrophilic surface: 327.497

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03334414
PUBCHEM-ZINC05647606