MMsINC Database Search


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MMsINC code: MMs02509218

Type: Ionized
Formula: C₈H₁₃N₄O₄-

SMILES:

O1CC(O)C(O)C([O-])C1n1nc(nc1C)N

InChI:

InChI=1/C8H13N4O4/c1-3-10-8(9)11-12(3)7-6(15)5(14)4(13)2-16-7/h4-7,13-14H,2H2,1H3,(H2,9,11)/q-1/t4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5527 kcal/mol

Physical Properties
Molecular Weight: 229.216 g/mol	logS: 0.17159	SlogP: -1.68608	Reactive groups: 0

Topological Properties
Globularity: 0.140916	Sterimol/B1: 2.03112	Sterimol/B2: 3.29445	Sterimol/B3: 4.41889
Sterimol/B4: 6.49848	Sterimol/L: 12.4149

Surface and Volume Properties
Accessible surface: 407.845	Positive charged surface: 273.57	Negative charged surface: 134.276	Volume: 193.75
Hydrophobic surface: 185.857	Hydrophilic surface: 221.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02509217
NCID-ZINC05882937