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MMsINC code: MMs02125857

Type: Tautomer
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1[n+]1c[nH]c(C(=O)N)c1[O-]

InChI:

InChI=1/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15H,1H2,(H3,10,16,17)/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8552 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.03811	SlogP: -2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0562437	Sterimol/B1: 2.87935	Sterimol/B2: 3.28767	Sterimol/B3: 3.35058
Sterimol/B4: 5.56743	Sterimol/L: 13.6085

Surface and Volume Properties
Accessible surface: 440.262	Positive charged surface: 323.301	Negative charged surface: 116.96	Volume: 211.5
Hydrophobic surface: 115.66	Hydrophilic surface: 324.602

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02125856
LOPAC-ZINC03812887