MMsINC Database Search


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

MMsINC code: MMs01366957

Type: Neutral
Formula: C₂₁H₁₇FN₄O₃

SMILES:

Fc1cc(C(=O)c2cn(nc2)C(=O)c2cc3nc(n(c3cc2)CC)C)c(O)cc1

InChI:

InChI=1/C21H17FN4O3/c1-3-25-12(2)24-17-8-13(4-6-18(17)25)21(29)26-11-14(10-23-26)20(28)16-9-15(22)5-7-19(16)27/h4-11,27H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.473 kcal/mol

Physical Properties
Molecular Weight: 392.39 g/mol	logS: -4.50919	SlogP: 3.59172	Reactive groups: 0

Topological Properties
Globularity: 0.0406751	Sterimol/B1: 2.8794	Sterimol/B2: 5.0513	Sterimol/B3: 5.14511
Sterimol/B4: 5.56932	Sterimol/L: 18.4968

Surface and Volume Properties
Accessible surface: 638.573	Positive charged surface: 356.3	Negative charged surface: 282.272	Volume: 352.875
Hydrophobic surface: 458.418	Hydrophilic surface: 180.155

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.