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MMsINC code: MMs03470239

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

O=C([O-])c1[nH]c(cn1)CC([NH2+]Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H15N3O4/c18-13(19)11(15-7-9-4-2-1-3-5-9)6-10-8-16-12(17-10)14(20)21/h1-5,8,11,15H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3279 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.00546	SlogP: -2.53583	Reactive groups: 0

Topological Properties
Globularity: 0.134919	Sterimol/B1: 3.19577	Sterimol/B2: 3.896	Sterimol/B3: 5.77699
Sterimol/B4: 6.47018	Sterimol/L: 11.9988

Surface and Volume Properties
Accessible surface: 483.579	Positive charged surface: 248.637	Negative charged surface: 234.942	Volume: 262.5
Hydrophobic surface: 267.7	Hydrophilic surface: 215.879

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

MMs03470238
PUBCHEM-ZINC05974537