MMsINC Database Search


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MMsINC code: MMs03109611

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccccc1CNc1nc(ncc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6637 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.25033	SlogP: 3.90238	Reactive groups: 0

Topological Properties
Globularity: 0.0910239	Sterimol/B1: 2.41611	Sterimol/B2: 3.17053	Sterimol/B3: 6.7742
Sterimol/B4: 6.95055	Sterimol/L: 18.4862

Surface and Volume Properties
Accessible surface: 606.934	Positive charged surface: 389.173	Negative charged surface: 212.355	Volume: 311.125
Hydrophobic surface: 471.939	Hydrophilic surface: 134.995

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.