MMsINC Database Search


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MMsINC code: MMs02467857

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)=101.057 kcal/mol

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

Topological Properties
Globularity: 0.0616164	Sterimol/B1: 3.28558	Sterimol/B2: 3.78855	Sterimol/B3: 4.3174
Sterimol/B4: 5.29876	Sterimol/L: 14.5264

Surface and Volume Properties
Accessible surface: 531.179	Positive charged surface: 402.346	Negative charged surface: 128.833	Volume: 295
Hydrophobic surface: 331.275	Hydrophilic surface: 199.904

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.