MMsINC Database Search


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

MMsINC code: MMs03420761

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O1CCN(CC1)CC(=O)C(C#N)c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O3/c17-9-12(14(21)10-20-5-7-23-8-6-20)15-18-13-4-2-1-3-11(13)16(22)19-15/h1-4,12H,5-8,10H2,(H,18,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7403 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.72323	SlogP: 0.843884	Reactive groups: 1

Topological Properties
Globularity: 0.101563	Sterimol/B1: 3.57692	Sterimol/B2: 3.6004	Sterimol/B3: 4.97117
Sterimol/B4: 6.51306	Sterimol/L: 16.3621

Surface and Volume Properties
Accessible surface: 553.793	Positive charged surface: 365.35	Negative charged surface: 182.908	Volume: 286.125
Hydrophobic surface: 372.462	Hydrophilic surface: 181.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.