MMsINC Database Search


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

MMsINC code: MMs00316047

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)NC

InChI:

InChI=1/C13H16N4O/c1-14-13-15-11-5-3-2-4-10(11)12(16-13)17-6-8-18-9-7-17/h2-5H,6-9H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8028 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -3.06277	SlogP: 1.5081	Reactive groups: 0

Topological Properties
Globularity: 0.118415	Sterimol/B1: 2.53601	Sterimol/B2: 3.57577	Sterimol/B3: 3.57979
Sterimol/B4: 8.61154	Sterimol/L: 11.7433

Surface and Volume Properties
Accessible surface: 475.323	Positive charged surface: 380.542	Negative charged surface: 91.0876	Volume: 241
Hydrophobic surface: 396.533	Hydrophilic surface: 78.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.