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MMsINC code: MMs02308221

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(n2c3ncnc(N)c3nc2)(CO)C(O)C(O)C1CO

InChI:

InChI=1/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5952 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.93537	SlogP: -2.522	Reactive groups: 0

Topological Properties
Globularity: 0.15934	Sterimol/B1: 2.68638	Sterimol/B2: 3.25762	Sterimol/B3: 5.25773
Sterimol/B4: 5.74534	Sterimol/L: 13.6904

Surface and Volume Properties
Accessible surface: 486.152	Positive charged surface: 386.687	Negative charged surface: 99.4648	Volume: 245.25
Hydrophobic surface: 161.253	Hydrophilic surface: 324.899

Pharmacophoric Properties
Hydrogen bond donors: 5	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

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Ions/Tautomers related molecules

MMs02308222
NCID-ZINC01672137