MMsINC Database Search


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

MMsINC code: MMs02388239

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C(=O)NN)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.695 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.13519	SlogP: -3.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0577163	Sterimol/B1: 2.91607	Sterimol/B2: 3.24292	Sterimol/B3: 3.7271
Sterimol/B4: 5.64092	Sterimol/L: 13.94

Surface and Volume Properties
Accessible surface: 456.491	Positive charged surface: 329.698	Negative charged surface: 126.794	Volume: 225.25
Hydrophobic surface: 130.153	Hydrophilic surface: 326.338

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

MMs02388240
NCID-ZINC04430487