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MMsINC code: MMs02522377

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)[O-])ccc1

InChI:

InChI=1/C13H12N2O3/c1-18-10-5-2-4-9(8-10)15-12-11(13(16)17)6-3-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3239 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.33855	SlogP: 1.1973	Reactive groups: 0

Topological Properties
Globularity: 0.00448218	Sterimol/B1: 2.38877	Sterimol/B2: 2.38915	Sterimol/B3: 4.22968
Sterimol/B4: 5.29364	Sterimol/L: 14.5914

Surface and Volume Properties
Accessible surface: 455.584	Positive charged surface: 280.418	Negative charged surface: 175.165	Volume: 227
Hydrophobic surface: 351.451	Hydrophilic surface: 104.133

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

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Parent related molecule:

MMs02522376
NIH-ZINC00930770