MMsINC Database Search


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MMsINC code: MMs02613539

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ccncc1)-c1ncccc1

InChI:

InChI=1/C19H14N6/c1-3-9-21-15(5-1)17-13-18(23-14-7-11-20-12-8-14)25-19(24-17)16-6-2-4-10-22-16/h1-13H,(H,20,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7982 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -3.46334	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0162812	Sterimol/B1: 2.67422	Sterimol/B2: 2.92111	Sterimol/B3: 5.75886
Sterimol/B4: 6.98708	Sterimol/L: 15.7544

Surface and Volume Properties
Accessible surface: 571.105	Positive charged surface: 387.82	Negative charged surface: 183.285	Volume: 310.375
Hydrophobic surface: 477.094	Hydrophilic surface: 94.011

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.