MMsINC Database Search


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MMsINC code: MMs02613431

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ncccn1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8694 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -5.51542	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.000443356	Sterimol/B1: 2.1511	Sterimol/B2: 2.24882	Sterimol/B3: 5.11863
Sterimol/B4: 7.821	Sterimol/L: 16.3784

Surface and Volume Properties
Accessible surface: 574.766	Positive charged surface: 358.31	Negative charged surface: 210.921	Volume: 311.75
Hydrophobic surface: 472.212	Hydrophilic surface: 102.554

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.