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MMsINC code: MMs00625375

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1c2c([nH]nc2N)nc(c1)-c1ccccc1

InChI:

InChI=1/C19H16N4O/c1-24-14-9-7-12(8-10-14)15-11-16(13-5-3-2-4-6-13)21-19-17(15)18(20)22-23-19/h2-11H,1H3,(H3,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0847 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -6.5506	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0301514	Sterimol/B1: 2.50774	Sterimol/B2: 3.43013	Sterimol/B3: 3.90657
Sterimol/B4: 7.66175	Sterimol/L: 16.8823

Surface and Volume Properties
Accessible surface: 555.298	Positive charged surface: 348.613	Negative charged surface: 193	Volume: 303.375
Hydrophobic surface: 417.934	Hydrophilic surface: 137.364

Pharmacophoric Properties
Hydrogen bond donors: 4	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.