MMsINC Database Search


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MMsINC code: MMs02177586

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C([O-])c1c[n+]([O-])ccc1NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O3/c22-19(23)16-13-21(24)12-11-17(16)20-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18,20H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4482 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.02214	SlogP: 1.9805	Reactive groups: 0

Topological Properties
Globularity: 0.241375	Sterimol/B1: 2.49355	Sterimol/B2: 3.25006	Sterimol/B3: 4.7628
Sterimol/B4: 8.84955	Sterimol/L: 14.0425

Surface and Volume Properties
Accessible surface: 557.879	Positive charged surface: 262.282	Negative charged surface: 295.597	Volume: 305.25
Hydrophobic surface: 442.629	Hydrophilic surface: 115.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02177585
MDPI-ZINC03844331