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MMsINC code: MMs02509381

Type: Ionized
Formula: C₁₀H₁₆N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)/C(=N\C)/NC

InChI:

InChI=1/C10H16N5O4/c1-11-8(12-2)9-13-4-15(14-9)10-7(18)6(17)5(3-16)19-10/h4-7,10,16-17H,3H2,1-2H3,(H,11,12)/q-1/t5-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1595 kcal/mol

Physical Properties
Molecular Weight: 270.269 g/mol	logS: 0.41378	SlogP: -1.9809	Reactive groups: 0

Topological Properties
Globularity: 0.0840112	Sterimol/B1: 2.845	Sterimol/B2: 3.27373	Sterimol/B3: 4.30571
Sterimol/B4: 6.38217	Sterimol/L: 13.4393

Surface and Volume Properties
Accessible surface: 488.635	Positive charged surface: 384.748	Negative charged surface: 103.887	Volume: 238.25
Hydrophobic surface: 320.813	Hydrophilic surface: 167.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02509380
NCID-ZINC05883163