MMsINC Database Search


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MMsINC code: MMs02463883

Type: Neutral
Formula: C₁₃H₁₉N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCOCC1

InChI:

InChI=1/C13H19N3O6/c17-7-8-10(18)11(19)12(22-8)16-2-1-9(14-13(16)20)15-3-5-21-6-4-15/h1-2,8,10-12,17-19H,3-7H2/t8-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.009 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -0.15191	SlogP: -1.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0709695	Sterimol/B1: 2.62525	Sterimol/B2: 3.95062	Sterimol/B3: 4.18304
Sterimol/B4: 5.48861	Sterimol/L: 14.0641

Surface and Volume Properties
Accessible surface: 512.07	Positive charged surface: 385.427	Negative charged surface: 126.643	Volume: 270
Hydrophobic surface: 289.096	Hydrophilic surface: 222.974

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: no related molecules available.