MMsINC Database Search


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MMsINC code: MMs01073655

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

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

InChI:

InChI=1/C19H15N3O/c1-23-18-10-6-5-9-14(18)15-11-17(13-7-3-2-4-8-13)22-19(21)16(15)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)=86.7029 kcal/mol

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

Topological Properties
Globularity: 0.119516	Sterimol/B1: 2.20229	Sterimol/B2: 4.96578	Sterimol/B3: 5.39186
Sterimol/B4: 6.13803	Sterimol/L: 14.5245

Surface and Volume Properties
Accessible surface: 556.791	Positive charged surface: 331.902	Negative charged surface: 216.425	Volume: 297.75
Hydrophobic surface: 418.953	Hydrophilic surface: 137.838

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.