MMsINC Database Search


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

MMsINC code: MMs00187293

Type: Neutral
Formula: C₁₇H₂₀FN₅O₃

SMILES:

Fc1ccccc1Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20FN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-6-4-5-7-12(11)18/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.50221 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -3.27408	SlogP: 1.7714	Reactive groups: 0

Topological Properties
Globularity: 0.10369	Sterimol/B1: 3.27461	Sterimol/B2: 4.05251	Sterimol/B3: 4.37831
Sterimol/B4: 8.53022	Sterimol/L: 15.2128

Surface and Volume Properties
Accessible surface: 594.299	Positive charged surface: 435.08	Negative charged surface: 159.219	Volume: 328.25
Hydrophobic surface: 429.984	Hydrophilic surface: 164.315

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