MMsINC Database Search


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MMsINC code: MMs03110133

Type: Neutral
Formula: C₂₁H₁₆N₆

SMILES:

n1cc(ncc1CNc1ncnc2c1cc(cc2)-c1cc(ccc1)C#N)C

InChI:

InChI=1/C21H16N6/c1-14-10-24-18(11-23-14)12-25-21-19-8-17(5-6-20(19)26-13-27-21)16-4-2-3-15(7-16)9-22/h2-8,10-11,13H,12H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 352.401 g/mol	logS: -4.73738	SlogP: 4.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0264147	Sterimol/B1: 3.23681	Sterimol/B2: 3.50843	Sterimol/B3: 3.62808
Sterimol/B4: 10.0268	Sterimol/L: 17.6669

Surface and Volume Properties
Accessible surface: 629.972	Positive charged surface: 390.568	Negative charged surface: 224.164	Volume: 342.75
Hydrophobic surface: 444.03	Hydrophilic surface: 185.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.