MMsINC Database Search


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MMsINC code: MMs01077433

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccccc1)c1cccnc1

InChI:

InChI=1/C15H14N2O3/c18-14(19)9-13(11-5-2-1-3-6-11)17-15(20)12-7-4-8-16-10-12/h1-8,10,13H,9H2,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5132 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.17898	SlogP: 0.7882	Reactive groups: 0

Topological Properties
Globularity: 0.100688	Sterimol/B1: 2.3229	Sterimol/B2: 3.42754	Sterimol/B3: 3.64996
Sterimol/B4: 7.44494	Sterimol/L: 13.5092

Surface and Volume Properties
Accessible surface: 497.296	Positive charged surface: 276.843	Negative charged surface: 220.453	Volume: 257
Hydrophobic surface: 352.866	Hydrophilic surface: 144.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01077432
CHEMSTAR-ZINC01132897