MMsINC Database Search


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MMsINC code: MMs03700850

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(CC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C19H16N4O/c1-2-24-14-8-6-13(7-9-14)15-11-18(17-5-3-4-10-22-17)23-19(21)16(15)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)=83.0991 kcal/mol

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

Topological Properties
Globularity: 0.0254577	Sterimol/B1: 2.73365	Sterimol/B2: 3.63733	Sterimol/B3: 4.27122
Sterimol/B4: 6.92189	Sterimol/L: 18.1721

Surface and Volume Properties
Accessible surface: 586.53	Positive charged surface: 372.395	Negative charged surface: 210.569	Volume: 311
Hydrophobic surface: 405.498	Hydrophilic surface: 181.032

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.