MMsINC Database Search


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

MMsINC code: MMs00362626

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C19H18N4O2/c1-24-17-9-8-15(18(10-17)25-2)13-22-23-19-20-11-16(12-21-19)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,20,21,23)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.977 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -5.03865	SlogP: 3.6068	Reactive groups: 0

Topological Properties
Globularity: 0.00276805	Sterimol/B1: 2.37411	Sterimol/B2: 2.37658	Sterimol/B3: 3.79199
Sterimol/B4: 5.22304	Sterimol/L: 20.477

Surface and Volume Properties
Accessible surface: 605.419	Positive charged surface: 429.758	Negative charged surface: 164.296	Volume: 327.875
Hydrophobic surface: 513.169	Hydrophilic surface: 92.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.