MMsINC Database Search


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MMsINC code: MMs03587524

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)=89.2033 kcal/mol

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

Topological Properties
Globularity: 0.248809	Sterimol/B1: 2.99448	Sterimol/B2: 3.90303	Sterimol/B3: 5.56318
Sterimol/B4: 6.1637	Sterimol/L: 12.8946

Surface and Volume Properties
Accessible surface: 457.806	Positive charged surface: 266.818	Negative charged surface: 190.988	Volume: 223.625
Hydrophobic surface: 278.951	Hydrophilic surface: 178.855

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.