MMsINC Database Search


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

MMsINC code: MMs03725521

Type: Neutral
Formula: C₁₄H₁₇FN₄O₃

SMILES:

Fc1cc2c(nc1NC(CN)C)N(C=C(C(O)=O)C2=O)CC

InChI:

InChI=1/C14H17FN4O3/c1-3-19-6-9(14(21)22)11(20)8-4-10(15)12(18-13(8)19)17-7(2)5-16/h4,6-7H,3,5,16H2,1-2H3,(H,17,18)(H,21,22)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4046 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -1.84564	SlogP: 0.9709	Reactive groups: 1

Topological Properties
Globularity: 0.0843862	Sterimol/B1: 2.43794	Sterimol/B2: 2.64029	Sterimol/B3: 4.84957
Sterimol/B4: 7.89625	Sterimol/L: 14.9188

Surface and Volume Properties
Accessible surface: 519.2	Positive charged surface: 341.984	Negative charged surface: 177.216	Volume: 274.75
Hydrophobic surface: 262.409	Hydrophilic surface: 256.791

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.