MMsINC Database Search


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MMsINC code: MMs00708696

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

O=C(Nc1ccccc1)c1c(c2c(nc1C)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H14N2O3/c1-11-15(17(21)20-12-7-3-2-4-8-12)16(18(22)23)13-9-5-6-10-14(13)19-11/h2-10H,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1657 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -4.48665	SlogP: 2.15902	Reactive groups: 0

Topological Properties
Globularity: 0.0225784	Sterimol/B1: 2.18332	Sterimol/B2: 2.4731	Sterimol/B3: 3.67492
Sterimol/B4: 7.48673	Sterimol/L: 16.5349

Surface and Volume Properties
Accessible surface: 513.812	Positive charged surface: 261.008	Negative charged surface: 247.306	Volume: 283.5
Hydrophobic surface: 417.798	Hydrophilic surface: 96.014

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

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Parent related molecule:

MMs00708695
CHEMBRIDGE-ZINC02390826