MMsINC Database Search


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

MMsINC code: MMs02420006

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(C)C(O)C1O

InChI:

InChI=1/C10H12FN5O3/c1-3-5(17)6(18)9(19-3)16-2-13-4-7(12)14-10(11)15-8(4)16/h2-3,5-6,9,17-18H,1H3,(H2,12,14,15)/t3-,5+,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9305 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -2.38915	SlogP: -0.7178	Reactive groups: 1

Topological Properties
Globularity: 0.089951	Sterimol/B1: 2.42661	Sterimol/B2: 2.81392	Sterimol/B3: 4.60042
Sterimol/B4: 5.58865	Sterimol/L: 13.7946

Surface and Volume Properties
Accessible surface: 449.188	Positive charged surface: 315.789	Negative charged surface: 133.399	Volume: 219.25
Hydrophobic surface: 202.887	Hydrophilic surface: 246.301

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.