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MMsINC code: MMs03943886

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(N\C(=C\c1[nH]ccc1)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-13(10-5-2-1-3-6-10)16-12(14(18)19)9-11-7-4-8-15-11/h1-9,15H,(H,16,17)(H,18,19)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8152 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -2.72271	SlogP: 0.5355	Reactive groups: 0

Topological Properties
Globularity: 0.116176	Sterimol/B1: 3.11259	Sterimol/B2: 3.57743	Sterimol/B3: 3.71891
Sterimol/B4: 7.01795	Sterimol/L: 12.1998

Surface and Volume Properties
Accessible surface: 485.644	Positive charged surface: 226.352	Negative charged surface: 259.292	Volume: 237.75
Hydrophobic surface: 329.175	Hydrophilic surface: 156.469

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

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Parent related molecule:

MMs03943885
SPECS-ZINC05046160