MMsINC Database Search


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MMsINC code: MMs03687737

Type: Neutral
Formula: C₁₃H₁₉N₃O₇

SMILES:

O1C2(OCC(N=[N+]=[N-])C(OC(=O)C)C2OC(=O)C)COC1(C)C

InChI:

InChI=1/C13H19N3O7/c1-7(17)21-10-9(15-16-14)5-19-13(11(10)22-8(2)18)6-20-12(3,4)23-13/h9-11H,5-6H2,1-4H3/t9-,10+,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3096 kcal/mol

Physical Properties
Molecular Weight: 329.309 g/mol	logS: -2.07966	SlogP: 1.0381	Reactive groups: 1

Topological Properties
Globularity: 0.363011	Sterimol/B1: 2.53995	Sterimol/B2: 2.83005	Sterimol/B3: 6.88108
Sterimol/B4: 8.40049	Sterimol/L: 12.2327

Surface and Volume Properties
Accessible surface: 540.95	Positive charged surface: 320.465	Negative charged surface: 220.485	Volume: 286.75
Hydrophobic surface: 348.363	Hydrophilic surface: 192.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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.