MMsINC Database Search


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MMsINC code: MMs00735845

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O=C(\C=C(/O)\Nc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O4/c17-12-5-1-10(2-6-12)14(19)9-15(20)18-13-7-3-11(4-8-13)16(21)22/h1-9,18,20H,17H2,(H,21,22)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9283 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.46718	SlogP: 1.3265	Reactive groups: 1

Topological Properties
Globularity: 0.013526	Sterimol/B1: 2.71496	Sterimol/B2: 2.83731	Sterimol/B3: 2.90442
Sterimol/B4: 5.35962	Sterimol/L: 18.7789

Surface and Volume Properties
Accessible surface: 538.757	Positive charged surface: 281.727	Negative charged surface: 257.03	Volume: 272
Hydrophobic surface: 307.366	Hydrophilic surface: 231.391

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00735836
CHEMBRIDGE-ZINC02886136