MMsINC Database Search


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MMsINC code: MMs02613477

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c(cc(nc1-c1ccncc1)Nc1ncccn1)-c1ccccc1

InChI:

InChI=1/C19H14N6/c1-2-5-14(6-3-1)16-13-17(25-19-21-9-4-10-22-19)24-18(23-16)15-7-11-20-12-8-15/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)=49.3895 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -5.54662	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.000446738	Sterimol/B1: 2.15117	Sterimol/B2: 2.2487	Sterimol/B3: 4.46022
Sterimol/B4: 7.98491	Sterimol/L: 16.432

Surface and Volume Properties
Accessible surface: 567.874	Positive charged surface: 360.512	Negative charged surface: 196.29	Volume: 312.375
Hydrophobic surface: 466.029	Hydrophilic surface: 101.845

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.