MMsINC Database Search


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

MMsINC code: MMs02123448

Type: Neutral
Formula: C₁₂H₁₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C12H10FN3O2/c13-10-5-3-9(4-6-10)8-15-12-11(16(17)18)2-1-7-14-12/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.444 kcal/mol

Physical Properties
Molecular Weight: 247.229 g/mol	logS: -3.08757	SlogP: 3.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0886713	Sterimol/B1: 3.53964	Sterimol/B2: 3.61292	Sterimol/B3: 3.69058
Sterimol/B4: 5.56342	Sterimol/L: 14.3255

Surface and Volume Properties
Accessible surface: 459.208	Positive charged surface: 237.283	Negative charged surface: 221.924	Volume: 217.125
Hydrophobic surface: 357.944	Hydrophilic surface: 101.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.