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PUBCHEM-ZINC04533930

MMsINC code: MMs03130838

Type: Ionized
Formula: C₁₈H₁₈N₅O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1

InChI:

InChI=1/C18H18N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-25H,6H2,1H3,(H,19,20,22,27)/q-1/t11-,13+,14+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6646 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.371 g/mol	logS: -3.33369	SlogP: 0.2324	Reactive groups: 0

Topological Properties
Globularity: 0.0421175	Sterimol/B1: 2.20126	Sterimol/B2: 4.37896	Sterimol/B3: 4.75995
Sterimol/B4: 8.366	Sterimol/L: 19.6423

Surface and Volume Properties
Accessible surface: 652.552	Positive charged surface: 441.198	Negative charged surface: 211.354	Volume: 345.875
Hydrophobic surface: 401.919	Hydrophilic surface: 250.633

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03130837
PUBCHEM-ZINC04533930