MMsINC Database Search


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

MMsINC code: MMs03782795

Type: Neutral
Formula: C₉H₁₁F₂N₃O₃

SMILES:

FC1(F)CC(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11F2N3O3/c10-9(11)3-7(17-5(9)4-15)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1864 kcal/mol

Physical Properties
Molecular Weight: 247.201 g/mol	logS: -1.3826	SlogP: 0.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0600309	Sterimol/B1: 3.04778	Sterimol/B2: 3.04788	Sterimol/B3: 3.16343
Sterimol/B4: 5.5075	Sterimol/L: 12.6561

Surface and Volume Properties
Accessible surface: 410.188	Positive charged surface: 243.274	Negative charged surface: 166.914	Volume: 196
Hydrophobic surface: 163.16	Hydrophilic surface: 247.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.