MMsINC Database Search


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MMsINC code: MMs00520179

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

n1c2c(nc3n(ncc13)Cc1ccccc1)cccc2

InChI:

InChI=1/C16H12N4/c1-2-6-12(7-3-1)11-20-16-15(10-17-20)18-13-8-4-5-9-14(13)19-16/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9498 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -3.83457	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0851892	Sterimol/B1: 2.15461	Sterimol/B2: 3.06152	Sterimol/B3: 4.86048
Sterimol/B4: 7.06935	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 485.57	Positive charged surface: 296.126	Negative charged surface: 189.444	Volume: 253.25
Hydrophobic surface: 420.585	Hydrophilic surface: 64.985

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.