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MMsINC code: MMs01931698

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

o1c2c(nc(nc2NCCC(O)=O)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H15N3O3/c23-15(24)10-11-20-19-17-16(13-8-4-5-9-14(13)25-17)21-18(22-19)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4875 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -6.21969	SlogP: 3.9296	Reactive groups: 0

Topological Properties
Globularity: 0.00659843	Sterimol/B1: 2.37414	Sterimol/B2: 2.37676	Sterimol/B3: 2.48463
Sterimol/B4: 10.9607	Sterimol/L: 16.1059

Surface and Volume Properties
Accessible surface: 586.032	Positive charged surface: 337.932	Negative charged surface: 237.551	Volume: 310.625
Hydrophobic surface: 429.664	Hydrophilic surface: 156.368

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01931699
IBS-ZINC05215281