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MMsINC code: MMs03376217

Type: Ionized
Formula: C₁₁H₇N₃O₄-2

SMILES:

O=C([O-])c1c2c(ncnc2NCC(=O)[O-])ccc1

InChI:

InChI=1/C11H9N3O4/c15-8(16)4-12-10-9-6(11(17)18)2-1-3-7(9)13-5-14-10/h1-3,5H,4H2,(H,15,16)(H,17,18)(H,12,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7016 kcal/mol

Physical Properties
Molecular Weight: 245.194 g/mol	logS: -2.72828	SlogP: -1.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0275886	Sterimol/B1: 2.81807	Sterimol/B2: 3.03788	Sterimol/B3: 4.82934
Sterimol/B4: 5.89403	Sterimol/L: 12.613

Surface and Volume Properties
Accessible surface: 413.684	Positive charged surface: 204.824	Negative charged surface: 203.675	Volume: 201.5
Hydrophobic surface: 181.624	Hydrophilic surface: 232.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs03376216
PUBCHEM-ZINC05762856