MMsINC Database Search


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MMsINC code: MMs00090599

Type: Ionized
Formula: C₁₉H₁₄N₃O₄-

SMILES:

O=C1N(CCCc2[nH]c3c(n2)cccc3)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C19H15N3O4/c23-17-12-8-7-11(19(25)26)10-13(12)18(24)22(17)9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8342 kcal/mol

Physical Properties
Molecular Weight: 348.338 g/mol	logS: -4.44724	SlogP: 1.15517	Reactive groups: 0

Topological Properties
Globularity: 0.0766032	Sterimol/B1: 2.88994	Sterimol/B2: 3.41364	Sterimol/B3: 4.45976
Sterimol/B4: 6.15425	Sterimol/L: 18.6426

Surface and Volume Properties
Accessible surface: 601.666	Positive charged surface: 320.021	Negative charged surface: 281.644	Volume: 311.75
Hydrophobic surface: 388.961	Hydrophilic surface: 212.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00090598
ASINEX-ZINC00197916