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MMsINC code: MMs02326709

Type: Ionized
Formula: C₉H₁₀N₃O₈-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=C([N+](=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C9H10N3O8/c13-2-4-5(14)6(15)8(20-4)11-1-3(12(18)19)7(16)10-9(11)17/h1,4-6,8,13-14H,2H2,(H,10,16,17)/q-1/t4-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4965 kcal/mol

Physical Properties
Molecular Weight: 288.192 g/mol	logS: -0.76943	SlogP: -2.4665	Reactive groups: 1

Topological Properties
Globularity: 0.155937	Sterimol/B1: 3.64016	Sterimol/B2: 3.7613	Sterimol/B3: 3.77384
Sterimol/B4: 4.99845	Sterimol/L: 12.6159

Surface and Volume Properties
Accessible surface: 440.523	Positive charged surface: 210.268	Negative charged surface: 230.255	Volume: 216.875
Hydrophobic surface: 119.819	Hydrophilic surface: 320.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02326708
NCID-ZINC01695859