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MMsINC code: MMs02903530

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NCCc1ccccc1)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O3/c18-14(12-7-4-9-16-13(12)15(19)20)17-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0413 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.48501	SlogP: 0.41757	Reactive groups: 0

Topological Properties
Globularity: 0.0371156	Sterimol/B1: 3.06415	Sterimol/B2: 3.21471	Sterimol/B3: 3.66914
Sterimol/B4: 4.96921	Sterimol/L: 16.5004

Surface and Volume Properties
Accessible surface: 500.057	Positive charged surface: 282.772	Negative charged surface: 217.286	Volume: 252.875
Hydrophobic surface: 380.908	Hydrophilic surface: 119.149

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

MMs02903529
PUBCHEM-ZINC02575594