MMsINC Database Search


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

MMsINC code: MMs02900989

Type: Neutral
Formula: C₁₂H₁₃FN₄

SMILES:

Fc1ccccc1Cc1c(nc(nc1N)C)N

InChI:

InChI=1/C12H13FN4/c1-7-16-11(14)9(12(15)17-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3634 kcal/mol

Physical Properties
Molecular Weight: 232.262 g/mol	logS: -2.44222	SlogP: 1.67929	Reactive groups: 0

Topological Properties
Globularity: 0.170225	Sterimol/B1: 2.33401	Sterimol/B2: 4.34833	Sterimol/B3: 4.73167
Sterimol/B4: 4.89118	Sterimol/L: 12.7638

Surface and Volume Properties
Accessible surface: 431.711	Positive charged surface: 278.236	Negative charged surface: 153.475	Volume: 216.25
Hydrophobic surface: 292.553	Hydrophilic surface: 139.158

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.