MMsINC Database Search


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MMsINC code: MMs02403093

Type: Ionized
Formula: C₁₆H₁₂N₃O₄-

SMILES:

O=C1C\C(=N\C(Cc2nc[nH]c2)C(=O)[O-])\c2c(cccc2)C1=O

InChI:

InChI=1/C16H13N3O4/c20-14-6-12(10-3-1-2-4-11(10)15(14)21)19-13(16(22)23)5-9-7-17-8-18-9/h1-4,7-8,13H,5-6H2,(H,17,18)(H,22,23)/p-1/b19-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7841 kcal/mol

Physical Properties
Molecular Weight: 310.289 g/mol	logS: -3.29438	SlogP: -0.28453	Reactive groups: 0

Topological Properties
Globularity: 0.219472	Sterimol/B1: 2.46707	Sterimol/B2: 3.77358	Sterimol/B3: 5.33644
Sterimol/B4: 7.73997	Sterimol/L: 13.2328

Surface and Volume Properties
Accessible surface: 508.366	Positive charged surface: 289.293	Negative charged surface: 219.074	Volume: 273.5
Hydrophobic surface: 288.696	Hydrophilic surface: 219.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02403091
NCID-ZINC04772354