MMsINC Database Search


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MMsINC code: MMs01182875

Type: Neutral
Formula: C₁₄H₁₆F₃N₃

SMILES:

FC(F)(F)c1ccccc1Cn1ccnc1CNCC

InChI:

InChI=1/C14H16F3N3/c1-2-18-9-13-19-7-8-20(13)10-11-5-3-4-6-12(11)14(15,16)17/h3-8,18H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6191 kcal/mol

Physical Properties
Molecular Weight: 283.297 g/mol	logS: -2.60709	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.385816	Sterimol/B1: 2.32222	Sterimol/B2: 4.42158	Sterimol/B3: 4.44698
Sterimol/B4: 8.70692	Sterimol/L: 10.5489

Surface and Volume Properties
Accessible surface: 472.312	Positive charged surface: 282.371	Negative charged surface: 189.941	Volume: 256.375
Hydrophobic surface: 316.669	Hydrophilic surface: 155.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01182877
COMGENEX-ZINC06688103