MMsINC Database Search


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MMsINC code: MMs00551551

Type: Neutral
Formula: C₁₉H₁₈N₈

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc(nc(n1)NC)Nc1ccccc1

InChI:

InChI=1/C19H18N8/c1-20-17-24-18(23-14-7-3-2-4-8-14)26-19(25-17)27-22-12-13-11-21-16-10-6-5-9-15(13)16/h2-12,21H,1H3,(H3,20,23,24,25,26,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8233 kcal/mol

Physical Properties
Molecular Weight: 358.409 g/mol	logS: -5.58413	SlogP: 3.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0112943	Sterimol/B1: 2.50846	Sterimol/B2: 2.79334	Sterimol/B3: 2.83488
Sterimol/B4: 9.43458	Sterimol/L: 18.3867

Surface and Volume Properties
Accessible surface: 620.816	Positive charged surface: 401.08	Negative charged surface: 213.634	Volume: 341.625
Hydrophobic surface: 422.401	Hydrophilic surface: 198.415

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.