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MMsINC code: MMs02115412

Type: Neutral
Formula: C₁₃H₁₂F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)C1NCCc2nc[nH]c12

InChI:

InChI=1/C13H12F3N3/c14-13(15,16)9-3-1-2-8(6-9)11-12-10(4-5-17-11)18-7-19-12/h1-3,6-7,11,17H,4-5H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9689 kcal/mol

Physical Properties
Molecular Weight: 267.254 g/mol	logS: -3.04376	SlogP: 3.07057	Reactive groups: 0

Topological Properties
Globularity: 0.165803	Sterimol/B1: 2.40376	Sterimol/B2: 2.47194	Sterimol/B3: 5.06864
Sterimol/B4: 6.45894	Sterimol/L: 12.7402

Surface and Volume Properties
Accessible surface: 444.386	Positive charged surface: 258.541	Negative charged surface: 185.845	Volume: 226.75
Hydrophobic surface: 287.862	Hydrophilic surface: 156.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02115413
KEYORGANICS-ZINC04002727