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MMsINC code: MMs03035860

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCc1ncccc1)C

InChI:

InChI=1/C18H17N3O3/c1-21-15-8-3-2-7-13(15)14(17(21)18(23)24)10-16(22)20-11-12-6-4-5-9-19-12/h2-9H,10-11H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2982 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -2.56139	SlogP: 2.75597	Reactive groups: 0

Topological Properties
Globularity: 0.0343572	Sterimol/B1: 2.71724	Sterimol/B2: 3.69204	Sterimol/B3: 4.11485
Sterimol/B4: 7.53269	Sterimol/L: 16.6327

Surface and Volume Properties
Accessible surface: 581.846	Positive charged surface: 383.264	Negative charged surface: 194.957	Volume: 306.875
Hydrophobic surface: 444.134	Hydrophilic surface: 137.712

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

MMs03035861
PUBCHEM-ZINC03660298