MMsINC Database Search


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

MMsINC code: MMs03384510

Type: Neutral
Formula: C₉H₁₂FN₃O₄

SMILES:

FC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4854 kcal/mol

Physical Properties
Molecular Weight: 245.21 g/mol	logS: -0.86596	SlogP: -0.8328	Reactive groups: 0

Topological Properties
Globularity: 0.148969	Sterimol/B1: 2.85439	Sterimol/B2: 2.89406	Sterimol/B3: 4.46505
Sterimol/B4: 4.84248	Sterimol/L: 12.5601

Surface and Volume Properties
Accessible surface: 413.1	Positive charged surface: 286.142	Negative charged surface: 126.958	Volume: 200.125
Hydrophobic surface: 203.477	Hydrophilic surface: 209.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.