MMsINC Database Search


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MMsINC code: MMs03700959

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(CC)c1ccccc1-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C19H16N4O/c1-2-24-18-9-4-3-7-13(18)14-11-17(16-8-5-6-10-22-16)23-19(21)15(14)12-20/h3-11H,2H2,1H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2911 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.41962	SlogP: 3.66318	Reactive groups: 0

Topological Properties
Globularity: 0.173056	Sterimol/B1: 2.13531	Sterimol/B2: 2.92176	Sterimol/B3: 6.50144
Sterimol/B4: 7.67863	Sterimol/L: 14.2396

Surface and Volume Properties
Accessible surface: 578.392	Positive charged surface: 368.498	Negative charged surface: 208.878	Volume: 311.125
Hydrophobic surface: 409.038	Hydrophilic surface: 169.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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.