MMsINC Database Search


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MMsINC code: MMs01230027

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n12ncnc1N(C)C(=CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N4/c1-21-16(14-8-4-2-5-9-14)12-17(15-10-6-3-7-11-15)22-18(21)19-13-20-22/h2-13,17H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9249 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.66255	SlogP: 3.4539	Reactive groups: 0

Topological Properties
Globularity: 0.133152	Sterimol/B1: 2.87847	Sterimol/B2: 4.25002	Sterimol/B3: 5.07906
Sterimol/B4: 6.90849	Sterimol/L: 13.8166

Surface and Volume Properties
Accessible surface: 522.349	Positive charged surface: 332.752	Negative charged surface: 189.597	Volume: 289.125
Hydrophobic surface: 438.624	Hydrophilic surface: 83.725

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

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.