MMsINC Database Search


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MMsINC code: MMs00174768

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccc(NCc2c3c(nccc3)c(O)cc2)cc1

InChI:

InChI=1/C17H13F3N2O/c18-17(19,20)12-4-6-13(7-5-12)22-10-11-3-8-15(23)16-14(11)2-1-9-21-16/h1-9,22-23H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3919 kcal/mol

Physical Properties
Molecular Weight: 318.298 g/mol	logS: -4.23238	SlogP: 5.1492	Reactive groups: 0

Topological Properties
Globularity: 0.0712027	Sterimol/B1: 2.48065	Sterimol/B2: 3.04746	Sterimol/B3: 4.24891
Sterimol/B4: 7.32362	Sterimol/L: 15.7732

Surface and Volume Properties
Accessible surface: 533.798	Positive charged surface: 267.659	Negative charged surface: 261.988	Volume: 275.75
Hydrophobic surface: 344.677	Hydrophilic surface: 189.121

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