MMsINC Database Search


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MMsINC code: MMs02747809

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-23-15-9-5-8-14(10-15)16-11-18(13-6-3-2-4-7-13)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6645 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.38175	SlogP: 3.87808	Reactive groups: 0

Topological Properties
Globularity: 0.0390838	Sterimol/B1: 2.17612	Sterimol/B2: 4.39529	Sterimol/B3: 4.5441
Sterimol/B4: 6.48175	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 560.454	Positive charged surface: 331.751	Negative charged surface: 218.878	Volume: 295.125
Hydrophobic surface: 411.024	Hydrophilic surface: 149.43

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.