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MMsINC code: MMs02203057

Type: Neutral
Formula: C₁₅H₁₄N₃O₄+

SMILES:

OC(=O)c1ccc(NC(=O)C[n+]2cc(ccc2)C(=O)N)cc1

InChI:

InChI=1/C15H13N3O4/c16-14(20)11-2-1-7-18(8-11)9-13(19)17-12-5-3-10(4-6-12)15(21)22/h1-8H,9H2,(H3-,16,17,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5079 kcal/mol

Physical Properties
Molecular Weight: 300.294 g/mol	logS: -2.21431	SlogP: 0.6763	Reactive groups: 0

Topological Properties
Globularity: 0.0590794	Sterimol/B1: 2.44603	Sterimol/B2: 3.31946	Sterimol/B3: 5.36675
Sterimol/B4: 5.44952	Sterimol/L: 16.4617

Surface and Volume Properties
Accessible surface: 541.533	Positive charged surface: 338.195	Negative charged surface: 203.337	Volume: 270.25
Hydrophobic surface: 269.414	Hydrophilic surface: 272.119

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs02203058
NANOSIN-ZINC03894286