MMsINC Database Search


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MMsINC code: MMs02438425

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=[N+]([O-])C1=O)N

InChI:

InChI=1/C9H13N3O6/c10-5-1-2-11(9(16)12(5)17)8-7(15)6(14)4(3-13)18-8/h1-2,4,6-8,13-15H,3,10H2/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.139 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.4057	SlogP: -2.7578	Reactive groups: 0

Topological Properties
Globularity: 0.0937615	Sterimol/B1: 2.83428	Sterimol/B2: 3.16822	Sterimol/B3: 3.65955
Sterimol/B4: 5.70775	Sterimol/L: 11.9212

Surface and Volume Properties
Accessible surface: 424.858	Positive charged surface: 276.956	Negative charged surface: 147.903	Volume: 209.5
Hydrophobic surface: 147.107	Hydrophilic surface: 277.751

Pharmacophoric Properties
Hydrogen bond donors: 4	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.