MMsINC Database Search


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MMsINC code: MMs02398828

Type: Neutral
Formula: C₇H₁₃N₃O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])C(O)C(O)C1OC

InChI:

InChI=1/C7H13N3O5/c1-14-7-6(13)5(12)4(9-10-8)3(2-11)15-7/h3-7,11-13H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3905 kcal/mol

Physical Properties
Molecular Weight: 219.197 g/mol	logS: 0.53611	SlogP: -1.2493	Reactive groups: 1

Topological Properties
Globularity: 0.22157	Sterimol/B1: 3.31271	Sterimol/B2: 3.69392	Sterimol/B3: 3.79117
Sterimol/B4: 6.06666	Sterimol/L: 11.5256

Surface and Volume Properties
Accessible surface: 398.092	Positive charged surface: 297.917	Negative charged surface: 100.175	Volume: 184.75
Hydrophobic surface: 199.987	Hydrophilic surface: 198.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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.