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PUBCHEM-ZINC04544024

MMsINC code: MMs03131647

Type: Ionized
Formula: C₁₅H₂₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(CO)C)c2nc1

InChI:

InChI=1/C15H22N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)/q-1/t8-,9-,11+,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.371 g/mol	logS: -1.51255	SlogP: -0.5981	Reactive groups: 0

Topological Properties
Globularity: 0.0351454	Sterimol/B1: 3.13014	Sterimol/B2: 3.69755	Sterimol/B3: 3.85987
Sterimol/B4: 5.15269	Sterimol/L: 19.39

Surface and Volume Properties
Accessible surface: 605.689	Positive charged surface: 446.367	Negative charged surface: 159.323	Volume: 315.125
Hydrophobic surface: 327.215	Hydrophilic surface: 278.474

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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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Parent related molecule:

MMs03131646
PUBCHEM-ZINC04544024