MMsINC Database Search


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MMsINC code: MMs00854514

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n12ncnc1NC(CC2c1ccccc1C)c1ccccc1

InChI:

InChI=1/C18H18N4/c1-13-7-5-6-10-15(13)17-11-16(14-8-3-2-4-9-14)21-18-19-12-20-22(17)18/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3318 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.63592	SlogP: 3.92382	Reactive groups: 0

Topological Properties
Globularity: 0.196852	Sterimol/B1: 2.16844	Sterimol/B2: 2.45182	Sterimol/B3: 6.51489
Sterimol/B4: 7.83459	Sterimol/L: 14.1517

Surface and Volume Properties
Accessible surface: 524.987	Positive charged surface: 327.022	Negative charged surface: 197.965	Volume: 290.875
Hydrophobic surface: 431.122	Hydrophilic surface: 93.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.