MMsINC Database Search


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

MMsINC code: MMs00407501

Type: Ionized
Formula: C₁₂H₉FN₅O-

SMILES:

Fc1ccccc1-c1oc(cc1)CNc1nnn[n-]1

InChI:

InChI=1/C12H9FN5O/c13-10-4-2-1-3-9(10)11-6-5-8(19-11)7-14-12-15-17-18-16-12/h1-6H,7H2,(H-,14,15,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.47342 kcal/mol

Physical Properties
Molecular Weight: 258.236 g/mol	logS: -3.96768	SlogP: 2.1064	Reactive groups: 0

Topological Properties
Globularity: 0.0374305	Sterimol/B1: 2.54926	Sterimol/B2: 3.74201	Sterimol/B3: 4.26914
Sterimol/B4: 5.05255	Sterimol/L: 15.2491

Surface and Volume Properties
Accessible surface: 470.664	Positive charged surface: 210.124	Negative charged surface: 260.54	Volume: 223.75
Hydrophobic surface: 315.892	Hydrophilic surface: 154.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00407500
ASINEX-ZINC04943010