MMsINC Database Search


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MMsINC code: MMs03514902

Type: Neutral
Formula: C₉H₁₅N₃O₅

SMILES:

O1C2(OCC(N=[N+]=[N-])C(O)C2O)COC1(C)C

InChI:

InChI=1/C9H15N3O5/c1-8(2)16-4-9(17-8)7(14)6(13)5(3-15-9)11-12-10/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2549 kcal/mol

Physical Properties
Molecular Weight: 245.235 g/mol	logS: -0.84352	SlogP: -0.1035	Reactive groups: 1

Topological Properties
Globularity: 0.203309	Sterimol/B1: 2.61633	Sterimol/B2: 2.92552	Sterimol/B3: 4.45378
Sterimol/B4: 6.28381	Sterimol/L: 12.1746

Surface and Volume Properties
Accessible surface: 423.172	Positive charged surface: 273.968	Negative charged surface: 149.204	Volume: 209.75
Hydrophobic surface: 208.408	Hydrophilic surface: 214.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.