MMsINC Database Search


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

MMsINC code: MMs02380349

Type: Neutral
Formula: C₉H₁₂FN₃O₃

SMILES:

FC1CC(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H12FN3O3/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8709 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -1.00295	SlogP: 0.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0582215	Sterimol/B1: 2.80185	Sterimol/B2: 3.08858	Sterimol/B3: 3.20037
Sterimol/B4: 5.75753	Sterimol/L: 12.778

Surface and Volume Properties
Accessible surface: 407.281	Positive charged surface: 271.936	Negative charged surface: 135.345	Volume: 194.5
Hydrophobic surface: 192.126	Hydrophilic surface: 215.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.