MMsINC Database Search


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MMsINC code: MMs00770359

Type: Neutral
Formula: C₂₁H₁₈F₃N₅O

SMILES:

FC(F)(F)c1cc(N\C(=N/C(=O)c2ccccc2)\Nc2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C21H18F3N5O/c1-13-11-14(2)26-19(25-13)29-20(28-18(30)15-7-4-3-5-8-15)27-17-10-6-9-16(12-17)21(22,23)24/h3-12H,1-2H3,(H2,25,26,27,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0599 kcal/mol

Physical Properties
Molecular Weight: 413.403 g/mol	logS: -6.68996	SlogP: 5.14414	Reactive groups: 0

Topological Properties
Globularity: 0.0142724	Sterimol/B1: 2.55416	Sterimol/B2: 3.49023	Sterimol/B3: 6.82979
Sterimol/B4: 7.30675	Sterimol/L: 16.1284

Surface and Volume Properties
Accessible surface: 644.486	Positive charged surface: 313.959	Negative charged surface: 330.526	Volume: 362.375
Hydrophobic surface: 460.716	Hydrophilic surface: 183.77

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.