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MMsINC code: MMs02470194

Type: Ionized
Formula: C₁₁H₁₃N₆O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)/C(=N/O)/N

InChI:

InChI=1/C11H13N6O5/c12-9(16-21)5-6-10(14-2-13-5)17(3-15-6)11-8(20)7(19)4(1-18)22-11/h2-4,7-8,11,18-19,21H,1H2,(H2,12,16)/q-1/t4-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5864 kcal/mol

Physical Properties
Molecular Weight: 309.262 g/mol	logS: -1.22232	SlogP: -1.934	Reactive groups: 0

Topological Properties
Globularity: 0.09417	Sterimol/B1: 2.5172	Sterimol/B2: 4.08187	Sterimol/B3: 4.1324
Sterimol/B4: 6.63182	Sterimol/L: 15.1598

Surface and Volume Properties
Accessible surface: 491.908	Positive charged surface: 340.392	Negative charged surface: 151.515	Volume: 249.875
Hydrophobic surface: 164.917	Hydrophilic surface: 326.991

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02470193
NCID-ZINC05519753