MMsINC Database Search


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

MMsINC code: MMs02442380

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O

InChI:

InChI=1/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8151 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.48891	SlogP: -0.9073	Reactive groups: 1

Topological Properties
Globularity: 0.0795807	Sterimol/B1: 2.45185	Sterimol/B2: 2.87079	Sterimol/B3: 3.77675
Sterimol/B4: 5.63482	Sterimol/L: 12.815

Surface and Volume Properties
Accessible surface: 433.702	Positive charged surface: 318.478	Negative charged surface: 115.224	Volume: 218.875
Hydrophobic surface: 155.254	Hydrophilic surface: 278.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.