MMsINC Database Search


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MMsINC code: MMs00209981

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

Oc1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3029 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.13157	SlogP: 4.141	Reactive groups: 0

Topological Properties
Globularity: 0.0259642	Sterimol/B1: 2.55328	Sterimol/B2: 2.70279	Sterimol/B3: 2.91848
Sterimol/B4: 11.2465	Sterimol/L: 14.3589

Surface and Volume Properties
Accessible surface: 540.406	Positive charged surface: 323.932	Negative charged surface: 205.659	Volume: 297.375
Hydrophobic surface: 432.067	Hydrophilic surface: 108.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.