MMsINC Database Search


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MMsINC code: MMs00326492

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1N\N=C(\C)/c1ccc(cc1)C)C)-c1ccccc1

InChI:

InChI=1/C20H20N4/c1-14-9-11-17(12-10-14)16(3)23-24-20-21-15(2)13-19(22-20)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,21,22,24)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1843 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -6.00016	SlogP: 4.59654	Reactive groups: 0

Topological Properties
Globularity: 0.00455186	Sterimol/B1: 2.51214	Sterimol/B2: 2.51558	Sterimol/B3: 4.80693
Sterimol/B4: 5.52069	Sterimol/L: 19.6243

Surface and Volume Properties
Accessible surface: 624.134	Positive charged surface: 360.782	Negative charged surface: 257.759	Volume: 328.875
Hydrophobic surface: 566.966	Hydrophilic surface: 57.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.