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MMsINC code: MMs02518479

Type: Neutral
Formula: C₁₄H₂₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCN(CC1)C

InChI:

InChI=1/C14H22N4O5/c1-16-4-6-17(7-5-16)10-2-3-18(14(22)15-10)13-12(21)11(20)9(8-19)23-13/h2-3,9,11-13,19-21H,4-8H2,1H3/t9-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.148 kcal/mol

Physical Properties
Molecular Weight: 326.353 g/mol	logS: 0.09284	SlogP: -1.9794	Reactive groups: 0

Topological Properties
Globularity: 0.0431626	Sterimol/B1: 3.09778	Sterimol/B2: 3.79324	Sterimol/B3: 4.22708
Sterimol/B4: 4.68364	Sterimol/L: 16.9121

Surface and Volume Properties
Accessible surface: 552.771	Positive charged surface: 449.847	Negative charged surface: 102.924	Volume: 295.375
Hydrophobic surface: 356.432	Hydrophilic surface: 196.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02518480
NCID-ZINC06040236