MMsINC Database Search


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MMsINC code: MMs03912605

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(NCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C16H14N2O2/c19-16(20)11-5-7-13(8-6-11)17-9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,17-18H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3634 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -3.46899	SlogP: 2.4099	Reactive groups: 0

Topological Properties
Globularity: 0.0596531	Sterimol/B1: 2.49432	Sterimol/B2: 2.50597	Sterimol/B3: 4.20653
Sterimol/B4: 6.85635	Sterimol/L: 16.05

Surface and Volume Properties
Accessible surface: 503.432	Positive charged surface: 259.536	Negative charged surface: 239.63	Volume: 258.125
Hydrophobic surface: 347.092	Hydrophilic surface: 156.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs03912604
SIAL-ZINC00402255