MMsINC Database Search


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

MMsINC code: MMs02611662

Type: Tautomer
Formula: C₁₆H₁₃FN₅+

SMILES:

Fc1cc2N=C(NCc3ccncc3)c3[nH+]ccn3-c2cc1

InChI:

InChI=1/C16H12FN5/c17-12-1-2-14-13(9-12)21-15(16-19-7-8-22(14)16)20-10-11-3-5-18-6-4-11/h1-9H,10H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5201 kcal/mol

Physical Properties
Molecular Weight: 294.313 g/mol	logS: -2.7384	SlogP: 2.2734	Reactive groups: 0

Topological Properties
Globularity: 0.0530434	Sterimol/B1: 3.64668	Sterimol/B2: 3.64863	Sterimol/B3: 3.85574
Sterimol/B4: 6.99611	Sterimol/L: 15.6658

Surface and Volume Properties
Accessible surface: 524.073	Positive charged surface: 379.73	Negative charged surface: 144.343	Volume: 275.75
Hydrophobic surface: 387.547	Hydrophilic surface: 136.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02611661
PEAKDALE-ZINC01499782