MMsINC Database Search


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MMsINC code: MMs03129591

Type: Neutral
Formula: C₉H₁₅N₃O₅

SMILES:

O1C2OC(OC2C(N=[N+]=[N-])C1C(O)CO)(C)C

InChI:

InChI=1/C9H15N3O5/c1-9(2)16-7-5(11-12-10)6(4(14)3-13)15-8(7)17-9/h4-8,13-14H,3H2,1-2H3/t4-,5+,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4705 kcal/mol

Physical Properties
Molecular Weight: 245.235 g/mol	logS: -0.66829	SlogP: -0.1051	Reactive groups: 1

Topological Properties
Globularity: 0.122476	Sterimol/B1: 2.22541	Sterimol/B2: 2.41418	Sterimol/B3: 3.95843
Sterimol/B4: 7.32059	Sterimol/L: 12.7191

Surface and Volume Properties
Accessible surface: 442.78	Positive charged surface: 270.455	Negative charged surface: 172.325	Volume: 211
Hydrophobic surface: 190.456	Hydrophilic surface: 252.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.