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MMsINC code: MMs03366906

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

Oc1ccc(cc1Nc1ncnc2c1c(ccc2)C(=O)[O-])C

InChI:

InChI=1/C16H13N3O3/c1-9-5-6-13(20)12(7-9)19-15-14-10(16(21)22)3-2-4-11(14)17-8-18-15/h2-8,20H,1H3,(H,21,22)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0873 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -4.40782	SlogP: 1.75092	Reactive groups: 0

Topological Properties
Globularity: 0.0126099	Sterimol/B1: 2.55704	Sterimol/B2: 2.80066	Sterimol/B3: 3.76157
Sterimol/B4: 6.74741	Sterimol/L: 14.7081

Surface and Volume Properties
Accessible surface: 490.557	Positive charged surface: 272.526	Negative charged surface: 212.235	Volume: 263.75
Hydrophobic surface: 336.811	Hydrophilic surface: 153.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03366905
PUBCHEM-ZINC05738052