MMsINC Database Search


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

MMsINC code: MMs01269201

Type: Neutral
Formula: C₁₅H₁₂FN₃

SMILES:

Fc1ccc(cc1)-c1nn(cc1N)-c1ccccc1

InChI:

InChI=1/C15H12FN3/c16-12-8-6-11(7-9-12)15-14(17)10-19(18-15)13-4-2-1-3-5-13/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1372 kcal/mol

Physical Properties
Molecular Weight: 253.28 g/mol	logS: -3.94983	SlogP: 3.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0161345	Sterimol/B1: 2.5684	Sterimol/B2: 2.7951	Sterimol/B3: 3.4597
Sterimol/B4: 5.79901	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 473.772	Positive charged surface: 239.732	Negative charged surface: 234.04	Volume: 241.125
Hydrophobic surface: 394.716	Hydrophilic surface: 79.056

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