MMsINC Database Search


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

MMsINC code: MMs02322987

Type: Neutral
Formula: C₁₂H₁₃FN₄

SMILES:

Fc1ccc(cc1)CCc1nc(nc(N)c1)N

InChI:

InChI=1/C12H13FN4/c13-9-4-1-8(2-5-9)3-6-10-7-11(14)17-12(15)16-10/h1-2,4-5,7H,3,6H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.55365 kcal/mol

Physical Properties
Molecular Weight: 232.262 g/mol	logS: -2.9548	SlogP: 1.56524	Reactive groups: 0

Topological Properties
Globularity: 0.0371403	Sterimol/B1: 2.22386	Sterimol/B2: 3.22383	Sterimol/B3: 3.75001
Sterimol/B4: 5.6177	Sterimol/L: 14.6139

Surface and Volume Properties
Accessible surface: 459.848	Positive charged surface: 293.625	Negative charged surface: 166.223	Volume: 219.625
Hydrophobic surface: 280.096	Hydrophilic surface: 179.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.