MMsINC Database Search


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MMsINC code: MMs02199925

Type: Neutral
Formula: C₁₅H₁₄N₃O₄+

SMILES:

OC(=O)c1ccccc1NC(=O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C15H13N3O4/c16-14(20)10-4-3-7-18(8-10)9-13(19)17-12-6-2-1-5-11(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)=80.6404 kcal/mol

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

Topological Properties
Globularity: 0.119374	Sterimol/B1: 2.92117	Sterimol/B2: 3.19824	Sterimol/B3: 5.27301
Sterimol/B4: 6.38098	Sterimol/L: 14.9023

Surface and Volume Properties
Accessible surface: 527.184	Positive charged surface: 335.316	Negative charged surface: 191.868	Volume: 269.125
Hydrophobic surface: 276.904	Hydrophilic surface: 250.28

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

MMs02199926
NANOSIN-ZINC01920128