MMsINC Database Search


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MMsINC code: MMs01497358

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

Oc1c(\C=N\NC(OC(C)(C)C)=O)c(cnc1C)CO

InChI:

InChI=1/C13H19N3O4/c1-8-11(18)10(9(7-17)5-14-8)6-15-16-12(19)20-13(2,3)4/h5-6,17-18H,7H2,1-4H3,(H,16,19)/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4318 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -1.29302	SlogP: 1.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0439762	Sterimol/B1: 2.03636	Sterimol/B2: 3.57583	Sterimol/B3: 3.67249
Sterimol/B4: 7.89543	Sterimol/L: 14.5183

Surface and Volume Properties
Accessible surface: 530.591	Positive charged surface: 390.383	Negative charged surface: 140.208	Volume: 268.125
Hydrophobic surface: 314.606	Hydrophilic surface: 215.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.