MMsINC Database Search


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MMsINC code: MMs00501768

Type: Neutral
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccc(-n2ncc-3c2CC(c2nc4c(nc2-3)cccc4)(C)C)cc1

InChI:

InChI=1/C21H17FN4/c1-21(2)11-18-15(12-23-26(18)14-9-7-13(22)8-10-14)19-20(21)25-17-6-4-3-5-16(17)24-19/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.406 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -4.45643	SlogP: 4.45527	Reactive groups: 0

Topological Properties
Globularity: 0.0592979	Sterimol/B1: 2.02594	Sterimol/B2: 3.51454	Sterimol/B3: 5.30532
Sterimol/B4: 6.52906	Sterimol/L: 17.5133

Surface and Volume Properties
Accessible surface: 577.749	Positive charged surface: 337.763	Negative charged surface: 239.986	Volume: 326.125
Hydrophobic surface: 494.158	Hydrophilic surface: 83.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.