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MMsINC code: MMs02273182

Type: Ionized
Formula: C₁₂H₁₀N₃O₄-

SMILES:

OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H11N3O4/c16-6-10(12(18)19)15-11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,16H,6H2,(H,15,17)(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0135 kcal/mol

Physical Properties
Molecular Weight: 260.229 g/mol	logS: -1.03688	SlogP: -1.5296	Reactive groups: 0

Topological Properties
Globularity: 0.0541651	Sterimol/B1: 3.18386	Sterimol/B2: 3.65775	Sterimol/B3: 3.79345
Sterimol/B4: 5.19437	Sterimol/L: 14.1994

Surface and Volume Properties
Accessible surface: 462.273	Positive charged surface: 266.509	Negative charged surface: 195.764	Volume: 224.75
Hydrophobic surface: 252.023	Hydrophilic surface: 210.25

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

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:

MMs02273181
NCID-ZINC01626850