MMsINC Database Search


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MMsINC code: MMs00557467

Type: Neutral
Formula: C₂₀H₁₆F₃N₅O

SMILES:

Fc1cc(F)ccc1N\C(=N/C(=O)c1ccc(F)cc1)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H16F3N5O/c1-11-9-12(2)25-19(24-11)28-20(26-17-8-7-15(22)10-16(17)23)27-18(29)13-3-5-14(21)6-4-13/h3-10H,1-2H3,(H2,24,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0954 kcal/mol

Physical Properties
Molecular Weight: 399.376 g/mol	logS: -6.51835	SlogP: 4.23114	Reactive groups: 0

Topological Properties
Globularity: 0.00958482	Sterimol/B1: 2.55066	Sterimol/B2: 2.9608	Sterimol/B3: 5.38409
Sterimol/B4: 7.3085	Sterimol/L: 16.4314

Surface and Volume Properties
Accessible surface: 614.18	Positive charged surface: 320.378	Negative charged surface: 293.802	Volume: 345.25
Hydrophobic surface: 536.399	Hydrophilic surface: 77.781

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