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MMsINC code: MMs01206047

Type: Neutral
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O(C)c1ccc(-n2ncc(C(=O)[O-])c2-c2ccccc2)cc1

InChI:

InChI=1/C17H14N2O3/c1-22-14-9-7-13(8-10-14)19-16(12-5-3-2-4-6-12)15(11-18-19)17(20)21/h2-11H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2427 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -4.2142	SlogP: 1.9114	Reactive groups: 0

Topological Properties
Globularity: 0.0848661	Sterimol/B1: 3.0294	Sterimol/B2: 4.25205	Sterimol/B3: 5.15066
Sterimol/B4: 6.28379	Sterimol/L: 14.72

Surface and Volume Properties
Accessible surface: 515.304	Positive charged surface: 306.892	Negative charged surface: 208.412	Volume: 279
Hydrophobic surface: 407.985	Hydrophilic surface: 107.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01206048
COMGENEX-ZINC06774044