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MMsINC code: MMs03149110

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C(NCc1ccccc1C)c1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-10-4-2-3-5-11(10)9-18-15(19)13-7-6-12(17)8-14(13)16(20)21/h2-8H,9,17H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1314 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -3.72356	SlogP: 1.13712	Reactive groups: 0

Topological Properties
Globularity: 0.104659	Sterimol/B1: 2.83255	Sterimol/B2: 2.98581	Sterimol/B3: 4.69497
Sterimol/B4: 6.6847	Sterimol/L: 14.3717

Surface and Volume Properties
Accessible surface: 503.557	Positive charged surface: 286.44	Negative charged surface: 217.118	Volume: 271.625
Hydrophobic surface: 343.36	Hydrophilic surface: 160.197

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:

MMs03149109
PUBCHEM-ZINC04661701