MMsINC Database Search


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MMsINC code: MMs02115409

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4607 kcal/mol

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

Topological Properties
Globularity: 0.169595	Sterimol/B1: 2.4683	Sterimol/B2: 2.79847	Sterimol/B3: 5.55702
Sterimol/B4: 6.39237	Sterimol/L: 12.9085

Surface and Volume Properties
Accessible surface: 449.967	Positive charged surface: 272.436	Negative charged surface: 177.531	Volume: 227
Hydrophobic surface: 288.591	Hydrophilic surface: 161.376

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

MMs02115411
KEYORGANICS-ZINC04002726