MMsINC Database Search


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MMsINC code: MMs02610991

Type: Neutral
Formula: C₁₈H₁₆F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCc2ncc(cn2)C)c1)C

InChI:

InChI=1/C18H16F3N5/c1-11-8-22-17(23-9-11)10-24-16-7-15(25-12(2)26-16)13-4-3-5-14(6-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4858 kcal/mol

Physical Properties
Molecular Weight: 359.355 g/mol	logS: -4.50253	SlogP: 4.75924	Reactive groups: 0

Topological Properties
Globularity: 0.0245221	Sterimol/B1: 3.60798	Sterimol/B2: 3.6361	Sterimol/B3: 4.70412
Sterimol/B4: 6.94807	Sterimol/L: 18.8546

Surface and Volume Properties
Accessible surface: 620.981	Positive charged surface: 348.973	Negative charged surface: 266.429	Volume: 320.75
Hydrophobic surface: 418.754	Hydrophilic surface: 202.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.