MMsINC Database Search


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MMsINC code: MMs02475449

Type: Neutral
Formula: C₆H₁₁N₃O₅

SMILES:

OC1C(N=[N+]=[N-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11N3O5/c7-9-8-1-2(10)4(12)6(14)5(13)3(1)11/h1-6,10-14H/t1-,2+,3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7099 kcal/mol

Physical Properties
Molecular Weight: 205.17 g/mol	logS: 1.1072	SlogP: -2.5166	Reactive groups: 1

Topological Properties
Globularity: 0.327725	Sterimol/B1: 3.10896	Sterimol/B2: 3.37704	Sterimol/B3: 3.96087
Sterimol/B4: 5.33019	Sterimol/L: 10.0482

Surface and Volume Properties
Accessible surface: 352.033	Positive charged surface: 230.545	Negative charged surface: 121.488	Volume: 160.625
Hydrophobic surface: 87.2497	Hydrophilic surface: 264.7833

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.