MMsINC Database Search


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MMsINC code: MMs00126231

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7534 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -4.20802	SlogP: 0.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0682345	Sterimol/B1: 2.73954	Sterimol/B2: 4.01812	Sterimol/B3: 5.1423
Sterimol/B4: 5.27905	Sterimol/L: 16.8687

Surface and Volume Properties
Accessible surface: 537.395	Positive charged surface: 282.522	Negative charged surface: 254.873	Volume: 288.75
Hydrophobic surface: 359.763	Hydrophilic surface: 177.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00126230
ASINEX-ZINC00376386