MMsINC Database Search


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MMsINC code: MMs02239714

Type: Neutral
Formula: C₂₀H₁₈N₆

SMILES:

n1ccc(cc1Nc1nnc(Nc2nccc(c2)C)c2c1cccc2)C

InChI:

InChI=1/C20H18N6/c1-13-7-9-21-17(11-13)23-19-15-5-3-4-6-16(15)20(26-25-19)24-18-12-14(2)8-10-22-18/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.157 kcal/mol

Physical Properties
Molecular Weight: 342.406 g/mol	logS: -4.91468	SlogP: 4.52384	Reactive groups: 0

Topological Properties
Globularity: 0.00443409	Sterimol/B1: 2.24604	Sterimol/B2: 2.52134	Sterimol/B3: 3.50216
Sterimol/B4: 8.75325	Sterimol/L: 17.7521

Surface and Volume Properties
Accessible surface: 614.953	Positive charged surface: 397.33	Negative charged surface: 206.777	Volume: 333.5
Hydrophobic surface: 537.144	Hydrophilic surface: 77.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.