MMsINC Database Search


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MMsINC code: MMs03233206

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1c2c(n(CC)c1\C=N\c1ncccc1)cccc2

InChI:

InChI=1/C15H14N4/c1-2-19-13-8-4-3-7-12(13)18-15(19)11-17-14-9-5-6-10-16-14/h3-11H,2H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5245 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.83548	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0194138	Sterimol/B1: 2.07941	Sterimol/B2: 2.55654	Sterimol/B3: 3.42852
Sterimol/B4: 7.68461	Sterimol/L: 15.8722

Surface and Volume Properties
Accessible surface: 503.764	Positive charged surface: 321.544	Negative charged surface: 182.22	Volume: 251.25
Hydrophobic surface: 420.141	Hydrophilic surface: 83.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.