MMsINC Database Search


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

MMsINC code: MMs03394512

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccccc1\C=C/C=N/NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H18N4O2/c1-25-18-11-5-2-7-15(18)8-6-12-21-22-19(24)13-23-14-20-16-9-3-4-10-17(16)23/h2-12,14H,13H2,1H3,(H,22,24)/b8-6-,21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.697 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.4345	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0476839	Sterimol/B1: 2.50366	Sterimol/B2: 2.91709	Sterimol/B3: 4.78727
Sterimol/B4: 6.6084	Sterimol/L: 19.1467

Surface and Volume Properties
Accessible surface: 618.365	Positive charged surface: 402.81	Negative charged surface: 215.555	Volume: 324.25
Hydrophobic surface: 516.746	Hydrophilic surface: 101.619

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.