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MMsINC code: MMs02273192

Type: Ionized
Formula: C₁₄H₁₁N₃O₅-2

SMILES:

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

InChI:

InChI=1/C14H13N3O5/c18-12(19)6-5-10(14(21)22)17-13(20)11-7-15-8-3-1-2-4-9(8)16-11/h1-4,7,10H,5-6H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4583 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -1.5794	SlogP: -1.9918	Reactive groups: 0

Topological Properties
Globularity: 0.114302	Sterimol/B1: 3.63243	Sterimol/B2: 4.44079	Sterimol/B3: 4.49566
Sterimol/B4: 4.59726	Sterimol/L: 14.8163

Surface and Volume Properties
Accessible surface: 516.575	Positive charged surface: 261.206	Negative charged surface: 255.369	Volume: 257.125
Hydrophobic surface: 260.035	Hydrophilic surface: 256.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs02273191
NCID-ZINC01626855