MMsINC Database Search


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MMsINC code: MMs03110060

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1cnc(NCc2cc(ccc2)C)cc1-c1cc(ccc1)C#N

InChI:

InChI=1/C19H16N4/c1-14-4-2-6-16(8-14)12-21-19-10-18(22-13-23-19)17-7-3-5-15(9-17)11-20/h2-10,13H,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2505 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.38339	SlogP: 4.2022	Reactive groups: 0

Topological Properties
Globularity: 0.0612636	Sterimol/B1: 2.31164	Sterimol/B2: 4.24358	Sterimol/B3: 6.08611
Sterimol/B4: 6.31527	Sterimol/L: 18.7841

Surface and Volume Properties
Accessible surface: 584.796	Positive charged surface: 340.055	Negative charged surface: 239.581	Volume: 304.5
Hydrophobic surface: 409.553	Hydrophilic surface: 175.243

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.