MMsINC Database Search


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MMsINC code: MMs02417147

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

O1CC(N=[N+]=[N-])C(O)C(O)C1OC

InChI:

InChI=1/C6H11N3O4/c1-12-6-5(11)4(10)3(2-13-6)8-9-7/h3-6,10-11H,2H2,1H3/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.314 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.33357	SlogP: -0.6102	Reactive groups: 1

Topological Properties
Globularity: 0.177528	Sterimol/B1: 2.92902	Sterimol/B2: 3.40138	Sterimol/B3: 3.45381
Sterimol/B4: 4.59189	Sterimol/L: 12.0907

Surface and Volume Properties
Accessible surface: 366.701	Positive charged surface: 257.036	Negative charged surface: 109.665	Volume: 160.25
Hydrophobic surface: 192.357	Hydrophilic surface: 174.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.