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MMsINC code: MMs01978336

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2ncnc(NCC(O)=O)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1801 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -7.42269	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0761802	Sterimol/B1: 2.55702	Sterimol/B2: 3.42083	Sterimol/B3: 3.61263
Sterimol/B4: 9.85708	Sterimol/L: 15.7161

Surface and Volume Properties
Accessible surface: 569.911	Positive charged surface: 370.593	Negative charged surface: 194.602	Volume: 319.25
Hydrophobic surface: 380.697	Hydrophilic surface: 189.214

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

MMs01978337
IFLAB-ZINC00383023