MMsINC Database Search


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

MMsINC code: MMs02815830

Type: Neutral
Formula: C₉H₇FN₂O

SMILES:

Fc1cc(N)c(O)c2ncccc12

InChI:

InChI=1/C9H7FN2O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5889 kcal/mol

Physical Properties
Molecular Weight: 178.166 g/mol	logS: -1.62733	SlogP: 1.6617	Reactive groups: 0

Topological Properties
Globularity: 0.00544021	Sterimol/B1: 2.14346	Sterimol/B2: 2.18899	Sterimol/B3: 4.01294
Sterimol/B4: 4.5374	Sterimol/L: 10.8419

Surface and Volume Properties
Accessible surface: 343.053	Positive charged surface: 213.443	Negative charged surface: 124.074	Volume: 154.375
Hydrophobic surface: 223.167	Hydrophilic surface: 119.886

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