MMsINC Database Search


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MMsINC code: MMs03653509

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1c(-c2ncccc2)c(C#N)c(nc1C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8296 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.437	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.348692	Sterimol/B1: 2.28921	Sterimol/B2: 3.9475	Sterimol/B3: 5.83778
Sterimol/B4: 9.96252	Sterimol/L: 12.7517

Surface and Volume Properties
Accessible surface: 540.087	Positive charged surface: 370.361	Negative charged surface: 167.78	Volume: 311
Hydrophobic surface: 397.645	Hydrophilic surface: 142.442

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.