MMsINC Database Search


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MMsINC code: MMs02310371

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H16N2O3/c22-18(16-11-10-14-8-4-5-9-15(14)20-16)21-17(19(23)24)12-13-6-2-1-3-7-13/h1-11,17H,12H2,(H,21,22)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9623 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.35813	SlogP: 1.32577	Reactive groups: 0

Topological Properties
Globularity: 0.0873692	Sterimol/B1: 2.50621	Sterimol/B2: 2.91556	Sterimol/B3: 4.20788
Sterimol/B4: 8.35165	Sterimol/L: 15.6424

Surface and Volume Properties
Accessible surface: 561.571	Positive charged surface: 289.638	Negative charged surface: 265.699	Volume: 305.625
Hydrophobic surface: 435.359	Hydrophilic surface: 126.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02310370
NCID-ZINC01674985