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MMsINC code: MMs01977151

Type: Ionized
Formula: C₁₆H₁₁N₂O₃-

SMILES:

O=C1NC(Nc2cc(ccc2)C(=O)[O-])=Cc2c1cccc2

InChI:

InChI=1/C16H12N2O3/c19-15-13-7-2-1-4-10(13)9-14(18-15)17-12-6-3-5-11(8-12)16(20)21/h1-9H,(H,20,21)(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3403 kcal/mol

Physical Properties
Molecular Weight: 279.275 g/mol	logS: -4.10139	SlogP: 1.204	Reactive groups: 0

Topological Properties
Globularity: 0.0257161	Sterimol/B1: 2.68929	Sterimol/B2: 3.14153	Sterimol/B3: 3.17358
Sterimol/B4: 5.29635	Sterimol/L: 16.5694

Surface and Volume Properties
Accessible surface: 494.23	Positive charged surface: 243.387	Negative charged surface: 250.843	Volume: 257
Hydrophobic surface: 324.162	Hydrophilic surface: 170.068

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

search links for this molecule:

Parent related molecule:

MMs01977150
IFLAB-ZINC00195946