MMsINC Database Search


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

MMsINC code: MMs03199037

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccccc1N=Nc1c2c([nH]c1O)cccc2

InChI:

InChI=1/C14H10FN3O/c15-10-6-2-4-8-12(10)17-18-13-9-5-1-3-7-11(9)16-14(13)19/h1-8,16,19H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3297 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -3.81187	SlogP: 4.428	Reactive groups: 0

Topological Properties
Globularity: 0.00170364	Sterimol/B1: 2.097	Sterimol/B2: 2.22397	Sterimol/B3: 2.53332
Sterimol/B4: 6.62807	Sterimol/L: 15.0112

Surface and Volume Properties
Accessible surface: 471.669	Positive charged surface: 239.106	Negative charged surface: 226.72	Volume: 231.875
Hydrophobic surface: 405.766	Hydrophilic surface: 65.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.