MMsINC Database Search


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MMsINC code: MMs02168955

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

n1nnn(c1\C=C\Nc1ccccc1C#N)-c1ccccc1

InChI:

InChI=1/C16H12N6/c17-12-13-6-4-5-9-15(13)18-11-10-16-19-20-21-22(16)14-7-2-1-3-8-14/h1-11,18H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.724 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -3.07301	SlogP: 2.61678	Reactive groups: 0

Topological Properties
Globularity: 0.0135354	Sterimol/B1: 2.70169	Sterimol/B2: 2.82207	Sterimol/B3: 3.93096
Sterimol/B4: 7.20935	Sterimol/L: 16.4176

Surface and Volume Properties
Accessible surface: 537.92	Positive charged surface: 227.47	Negative charged surface: 276.809	Volume: 276.625
Hydrophobic surface: 413.704	Hydrophilic surface: 124.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.