MMsINC Database Search


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MMsINC code: MMs00126230

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H13N3O4/c21-15(19-14-8-4-2-6-12(14)17(23)24)9-20-10-18-13-7-3-1-5-11(13)16(20)22/h1-8,10H,9H2,(H,19,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7338 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -3.94757	SlogP: 2.1391	Reactive groups: 0

Topological Properties
Globularity: 0.055333	Sterimol/B1: 3.15103	Sterimol/B2: 3.97294	Sterimol/B3: 4.41767
Sterimol/B4: 5.15078	Sterimol/L: 16.4722

Surface and Volume Properties
Accessible surface: 544.361	Positive charged surface: 316.818	Negative charged surface: 227.543	Volume: 288.125
Hydrophobic surface: 361.064	Hydrophilic surface: 183.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

MMs00126231
ASINEX-ZINC00376386