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MMsINC code: MMs01535116

Type: Neutral
Formula: C₁₅H₁₄N₃O₃-

SMILES:

O=C(C)c1c(C)c([nH]c1C)N=Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15N3O3/c1-8-13(10(3)19)9(2)16-14(8)18-17-12-6-4-5-11(7-12)15(20)21/h4-7,16H,1-3H3,(H,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6467 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -3.04814	SlogP: 2.61304	Reactive groups: 0

Topological Properties
Globularity: 0.0563009	Sterimol/B1: 2.0782	Sterimol/B2: 3.34016	Sterimol/B3: 3.9668
Sterimol/B4: 7.14395	Sterimol/L: 16.3676

Surface and Volume Properties
Accessible surface: 529.074	Positive charged surface: 266.175	Negative charged surface: 262.899	Volume: 269.75
Hydrophobic surface: 383.804	Hydrophilic surface: 145.27

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

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Ions/Tautomers related molecules

MMs01535117
ENAMINE-ZINC04218224