MMsINC Database Search


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MMsINC code: MMs02163573

Type: Neutral
Formula: C₂₂H₁₄N₆

SMILES:

n1ccccc1\C=C(\C#N)/c1nn(c(-n2cccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H14N6/c23-15-17(14-18-8-4-5-11-25-18)21-20(16-24)22(27-12-6-7-13-27)28(26-21)19-9-2-1-3-10-19/h1-14H/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.381 kcal/mol

Physical Properties
Molecular Weight: 362.396 g/mol	logS: -4.04401	SlogP: 3.99387	Reactive groups: 0

Topological Properties
Globularity: 0.0198798	Sterimol/B1: 2.68474	Sterimol/B2: 2.75467	Sterimol/B3: 3.29993
Sterimol/B4: 9.22197	Sterimol/L: 16.9702

Surface and Volume Properties
Accessible surface: 618.24	Positive charged surface: 327.934	Negative charged surface: 290.306	Volume: 351.5
Hydrophobic surface: 473.324	Hydrophilic surface: 144.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.