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MMsINC code: MMs02008148

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1ccccc1

InChI:

InChI=1/C19H14N4O/c24-18(14-6-2-1-3-7-14)21-16-9-4-8-15(12-16)17-13-23-11-5-10-20-19(23)22-17/h1-13H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9027 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.42827	SlogP: 3.989	Reactive groups: 0

Topological Properties
Globularity: 0.0123773	Sterimol/B1: 2.59907	Sterimol/B2: 3.00694	Sterimol/B3: 3.72473
Sterimol/B4: 7.7957	Sterimol/L: 17.8519

Surface and Volume Properties
Accessible surface: 561.774	Positive charged surface: 313.822	Negative charged surface: 247.952	Volume: 300.5
Hydrophobic surface: 438.363	Hydrophilic surface: 123.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.