MMsINC Database Search


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MMsINC code: MMs02128556

Type: Neutral
Formula: C₁₅H₁₂F₃N₅

SMILES:

FC(F)(F)c1ccc(cc1)-c1n2N=C(NC3CC3)C=Cc2nn1

InChI:

InChI=1/C15H12F3N5/c16-15(17,18)10-3-1-9(2-4-10)14-21-20-13-8-7-12(22-23(13)14)19-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5862 kcal/mol

Physical Properties
Molecular Weight: 319.29 g/mol	logS: -5.01128	SlogP: 3.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0308595	Sterimol/B1: 2.78559	Sterimol/B2: 2.8384	Sterimol/B3: 4.32506
Sterimol/B4: 6.65303	Sterimol/L: 13.647

Surface and Volume Properties
Accessible surface: 528.536	Positive charged surface: 234.393	Negative charged surface: 294.144	Volume: 270.75
Hydrophobic surface: 305.595	Hydrophilic surface: 222.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.