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MMsINC code: MMs02231957

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O(C)c1cc2NC(c3n(-c2cc1)ccc3)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H16N2O3/c1-24-12-8-9-16-15(11-12)20-18(17-7-4-10-21(16)17)13-5-2-3-6-14(13)19(22)23/h2-11,18,20H,1H3,(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.623 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -3.66588	SlogP: 2.4598	Reactive groups: 0

Topological Properties
Globularity: 0.130024	Sterimol/B1: 2.79837	Sterimol/B2: 3.89265	Sterimol/B3: 4.65111
Sterimol/B4: 8.20888	Sterimol/L: 14.2259

Surface and Volume Properties
Accessible surface: 537.648	Positive charged surface: 294.839	Negative charged surface: 242.808	Volume: 300.75
Hydrophobic surface: 432.363	Hydrophilic surface: 105.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02231956
NCID-ZINC01572096