MMsINC Database Search


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MMsINC code: MMs02651731

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n1c(nc(-n2nccc2)cc1NNc1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H16N6/c1-3-8-15(9-4-1)19-21-17(24-23-16-10-5-2-6-11-16)14-18(22-19)25-13-7-12-20-25/h1-14,23H,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.134 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -4.88587	SlogP: 3.7683	Reactive groups: 0

Topological Properties
Globularity: 3.64629e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.10326	Sterimol/B3: 2.49695
Sterimol/B4: 11.9137	Sterimol/L: 16.4778

Surface and Volume Properties
Accessible surface: 603.153	Positive charged surface: 325.788	Negative charged surface: 271.829	Volume: 320.75
Hydrophobic surface: 508.815	Hydrophilic surface: 94.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.