MMsINC Database Search


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

MMsINC code: MMs03438789

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)\C(=C/c2c3-c([nH]ccc3)nc2)\C#N)cc1

InChI:

InChI=1/C19H16N4O2/c1-2-25-16-7-5-15(6-8-16)23-19(24)13(11-20)10-14-12-22-18-17(14)4-3-9-21-18/h3-10,12H,2H2,1H3,(H,21,22)(H,23,24)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.178 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.36662	SlogP: 3.45888	Reactive groups: 0

Topological Properties
Globularity: 0.0285851	Sterimol/B1: 2.91722	Sterimol/B2: 3.32815	Sterimol/B3: 3.45641
Sterimol/B4: 6.4034	Sterimol/L: 20.232

Surface and Volume Properties
Accessible surface: 609.804	Positive charged surface: 350.839	Negative charged surface: 253.54	Volume: 318.625
Hydrophobic surface: 422.291	Hydrophilic surface: 187.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.