MMsINC Database Search


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

MMsINC code: MMs01942413

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3n(c(C)c(c23)C)-c2cccnc2)cc1

InChI:

InChI=1/C20H19N5O/c1-13-14(2)25(16-5-4-10-21-11-16)20-18(13)19(22-12-23-20)24-15-6-8-17(26-3)9-7-15/h4-12H,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.482 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.73025	SlogP: 4.18454	Reactive groups: 0

Topological Properties
Globularity: 0.0353907	Sterimol/B1: 2.19228	Sterimol/B2: 3.43017	Sterimol/B3: 3.58108
Sterimol/B4: 7.70729	Sterimol/L: 18.8033

Surface and Volume Properties
Accessible surface: 606.023	Positive charged surface: 429.118	Negative charged surface: 171.604	Volume: 336.5
Hydrophobic surface: 521.918	Hydrophilic surface: 84.105

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.