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PUBCHEM-ZINC06119254

MMsINC code: MMs03548218

Type: Ionized
Formula: C₁₆H₂₂N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCCC3)c2nc1

InChI:

InChI=1/C16H22N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-23H,1-6H2,(H,17,18,20)/q-1/t10-,12-,13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5261 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.58092	SlogP: 0.7161	Reactive groups: 0

Topological Properties
Globularity: 0.048282	Sterimol/B1: 2.19875	Sterimol/B2: 2.28529	Sterimol/B3: 5.88919
Sterimol/B4: 6.00777	Sterimol/L: 18.3566

Surface and Volume Properties
Accessible surface: 590.797	Positive charged surface: 449.692	Negative charged surface: 141.105	Volume: 317.5
Hydrophobic surface: 387.83	Hydrophilic surface: 202.967

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

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Parent related molecule:

MMs03548217
PUBCHEM-ZINC06119254