MMsINC Database Search


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

MMsINC code: MMs01847578

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)CCn1c2c(nc1)cccc2)C

InChI:

InChI=1/C19H18N4O3/c1-26-19(25)15-8-6-14(7-9-15)12-21-22-18(24)10-11-23-13-20-16-4-2-3-5-17(16)23/h2-9,12-13H,10-11H2,1H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.879 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.14195	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0388094	Sterimol/B1: 2.51467	Sterimol/B2: 3.79371	Sterimol/B3: 5.08066
Sterimol/B4: 5.79478	Sterimol/L: 21.8692

Surface and Volume Properties
Accessible surface: 652.951	Positive charged surface: 428.322	Negative charged surface: 224.629	Volume: 332.875
Hydrophobic surface: 499.883	Hydrophilic surface: 153.068

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.