MMsINC Database Search


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MMsINC code: MMs02097459

Type: Neutral
Formula: C₁₇H₁₃F₃N₄

SMILES:

FC(F)(F)c1nc(nc(NCc2ccccc2)c1)-c1ncccc1

InChI:

InChI=1/C17H13F3N4/c18-17(19,20)14-10-15(22-11-12-6-2-1-3-7-12)24-16(23-14)13-8-4-5-9-21-13/h1-10H,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3675 kcal/mol

Physical Properties
Molecular Weight: 330.313 g/mol	logS: -4.76915	SlogP: 4.7474	Reactive groups: 0

Topological Properties
Globularity: 0.0468181	Sterimol/B1: 3.61722	Sterimol/B2: 3.61762	Sterimol/B3: 4.05443
Sterimol/B4: 7.40722	Sterimol/L: 16.7395

Surface and Volume Properties
Accessible surface: 571.885	Positive charged surface: 294.558	Negative charged surface: 277.327	Volume: 291.25
Hydrophobic surface: 393.224	Hydrophilic surface: 178.661

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.