MMsINC Database Search


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

MMsINC code: MMs03470040

Type: Neutral
Formula: C₁₆H₁₂FN₅O₂

SMILES:

Fc1ccccc1CNC(=O)C1=NNC(=NC1=O)c1ncccc1

InChI:

InChI=1/C16H12FN5O2/c17-11-6-2-1-5-10(11)9-19-15(23)13-16(24)20-14(22-21-13)12-7-3-4-8-18-12/h1-8H,9H2,(H,19,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.797 kcal/mol

Physical Properties
Molecular Weight: 325.303 g/mol	logS: -3.8302	SlogP: 1.0359	Reactive groups: 0

Topological Properties
Globularity: 0.0335113	Sterimol/B1: 2.41627	Sterimol/B2: 3.62086	Sterimol/B3: 5.04254
Sterimol/B4: 6.22766	Sterimol/L: 17.5462

Surface and Volume Properties
Accessible surface: 557.725	Positive charged surface: 315.15	Negative charged surface: 242.575	Volume: 285.375
Hydrophobic surface: 383.18	Hydrophilic surface: 174.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.