MMsINC Database Search


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MMsINC code: MMs03587488

Type: Neutral
Formula: C₁₀H₁₃N₃O₆

SMILES:

O1C2COC1C(N=[N+]=[N-])C(OC(=O)C)C2OC(=O)C

InChI:

InChI=1/C10H13N3O6/c1-4(14)17-8-6-3-16-10(19-6)7(12-13-11)9(8)18-5(2)15/h6-10H,3H2,1-2H3/t6-,7+,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6095 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -1.05141	SlogP: 0.2838	Reactive groups: 1

Topological Properties
Globularity: 0.211825	Sterimol/B1: 2.96789	Sterimol/B2: 4.75047	Sterimol/B3: 4.93079
Sterimol/B4: 5.01864	Sterimol/L: 13.5172

Surface and Volume Properties
Accessible surface: 458.98	Positive charged surface: 266.318	Negative charged surface: 192.661	Volume: 223.125
Hydrophobic surface: 280.388	Hydrophilic surface: 178.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.