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MMsINC code: MMs01087621

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2)cc1)Nc1ccccc1

InChI:

InChI=1/C19H16N4O/c24-19(20-15-7-3-1-4-8-15)21-16-11-13-18(14-12-16)23-22-17-9-5-2-6-10-17/h1-14H,(H2,20,21,24)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5036 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.14485	SlogP: 5.746	Reactive groups: 0

Topological Properties
Globularity: 0.010413	Sterimol/B1: 2.42651	Sterimol/B2: 2.81937	Sterimol/B3: 3.23387
Sterimol/B4: 7.0008	Sterimol/L: 20.1852

Surface and Volume Properties
Accessible surface: 604.987	Positive charged surface: 329.311	Negative charged surface: 275.677	Volume: 307.375
Hydrophobic surface: 543.927	Hydrophilic surface: 61.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.