MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00923828

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C#N)-c1ccc(cc1)C

InChI:

InChI=1/C19H16N4O2/c1-13-5-7-15(8-6-13)19-22-18(25-23-19)10-9-17(24)21-16-4-2-3-14(11-16)12-20/h2-8,11H,9-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3283 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.92196	SlogP: 3.48797	Reactive groups: 0

Topological Properties
Globularity: 0.0216801	Sterimol/B1: 3.00231	Sterimol/B2: 3.1589	Sterimol/B3: 3.2102
Sterimol/B4: 5.58757	Sterimol/L: 20.7165

Surface and Volume Properties
Accessible surface: 623.438	Positive charged surface: 355.053	Negative charged surface: 268.385	Volume: 317.625
Hydrophobic surface: 454.233	Hydrophilic surface: 169.205

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.