MMsINC Database Search


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

MMsINC code: MMs00082849

Type: Neutral
Formula: C₁₂H₁₂FN₃

SMILES:

Fc1ccccc1Nc1nc(cc(n1)C)C

InChI:

InChI=1/C12H12FN3/c1-8-7-9(2)15-12(14-8)16-11-6-4-3-5-10(11)13/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4524 kcal/mol

Physical Properties
Molecular Weight: 217.247 g/mol	logS: -3.43156	SlogP: 2.97614	Reactive groups: 0

Topological Properties
Globularity: 0.03817	Sterimol/B1: 1.99525	Sterimol/B2: 2.05816	Sterimol/B3: 3.24338
Sterimol/B4: 6.91187	Sterimol/L: 13.1162

Surface and Volume Properties
Accessible surface: 433.963	Positive charged surface: 264.155	Negative charged surface: 169.808	Volume: 208.625
Hydrophobic surface: 387.873	Hydrophilic surface: 46.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.