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MMsINC code: MMs01340175

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ncnc2c1cccc2

InChI:

InChI=1/C18H15N3O3/c1-12(22)13-5-4-6-14(9-13)21-17(23)10-24-18-15-7-2-3-8-16(15)19-11-20-18/h2-9,11H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7029 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.80476	SlogP: 2.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0174953	Sterimol/B1: 2.38958	Sterimol/B2: 2.5931	Sterimol/B3: 3.32285
Sterimol/B4: 7.10621	Sterimol/L: 17.2427

Surface and Volume Properties
Accessible surface: 580.905	Positive charged surface: 351.719	Negative charged surface: 224.478	Volume: 299.5
Hydrophobic surface: 422.654	Hydrophilic surface: 158.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.