MMsINC Database Search


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

MMsINC code: MMs00523210

Type: Tautomer
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1ccc(NCc2nc3n(c2)C=CC=C3C)cc1

InChI:

InChI=1/C15H14FN3/c1-11-3-2-8-19-10-14(18-15(11)19)9-17-13-6-4-12(16)5-7-13/h2-8,10,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3365 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -2.64493	SlogP: 3.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0670795	Sterimol/B1: 2.01617	Sterimol/B2: 3.04536	Sterimol/B3: 4.15234
Sterimol/B4: 6.73239	Sterimol/L: 16.0281

Surface and Volume Properties
Accessible surface: 502.534	Positive charged surface: 282.614	Negative charged surface: 219.919	Volume: 247.875
Hydrophobic surface: 453.795	Hydrophilic surface: 48.739

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:

Parent related molecule:

MMs00523209
CHEMBLOCK-ZINC01430010