MMsINC Database Search


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MMsINC code: MMs02467855

Type: Neutral
Formula: C₁₅H₂₃N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCCCCC1

InChI:

InChI=1/C15H23N3O5/c19-9-10-12(20)13(21)14(23-10)18-8-5-11(16-15(18)22)17-6-3-1-2-4-7-17/h5,8,10,12-14,19-21H,1-4,6-7,9H2/t10-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0507 kcal/mol

Physical Properties
Molecular Weight: 325.365 g/mol	logS: -0.81635	SlogP: -0.3508	Reactive groups: 0

Topological Properties
Globularity: 0.0563624	Sterimol/B1: 3.25582	Sterimol/B2: 3.60646	Sterimol/B3: 4.30303
Sterimol/B4: 5.3624	Sterimol/L: 14.5173

Surface and Volume Properties
Accessible surface: 537.491	Positive charged surface: 398.081	Negative charged surface: 139.41	Volume: 294.625
Hydrophobic surface: 327.755	Hydrophilic surface: 209.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.