MMsINC Database Search


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

MMsINC code: MMs00422627

Type: Neutral
Formula: C₁₇H₁₉FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2N1CCC(O)CC1)C

InChI:

InChI=1/C17H19FN6O/c1-11-19-16(23-8-6-13(25)7-9-23)15-17(20-11)24(22-21-15)10-12-4-2-3-5-14(12)18/h2-5,13,25H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.088 kcal/mol

Physical Properties
Molecular Weight: 342.378 g/mol	logS: -3.36171	SlogP: 1.94462	Reactive groups: 0

Topological Properties
Globularity: 0.0808431	Sterimol/B1: 1.969	Sterimol/B2: 3.19633	Sterimol/B3: 4.5763
Sterimol/B4: 7.91841	Sterimol/L: 16.2966

Surface and Volume Properties
Accessible surface: 571.888	Positive charged surface: 385.792	Negative charged surface: 186.096	Volume: 313.875
Hydrophobic surface: 436.079	Hydrophilic surface: 135.809

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

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.