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MMsINC code: MMs02995050

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)C1=NNC(=O)C=C1

InChI:

InChI=1/C19H17N3O3/c23-13(12-25-19-10-9-18(24)20-21-19)11-22-16-7-3-1-5-14(16)15-6-2-4-8-17(15)22/h1-10,13,23H,11-12H2,(H,20,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8163 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.65502	SlogP: 2.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0524604	Sterimol/B1: 3.02574	Sterimol/B2: 3.63511	Sterimol/B3: 3.71605
Sterimol/B4: 8.88924	Sterimol/L: 17.1356

Surface and Volume Properties
Accessible surface: 589.96	Positive charged surface: 321.379	Negative charged surface: 257.724	Volume: 314.25
Hydrophobic surface: 442.527	Hydrophilic surface: 147.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.