MMsINC Database Search


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MMsINC code: MMs01205922

Type: Neutral
Formula: C₁₅H₁₆F₄N₄O

SMILES:

Fc1cc(-n2ncc(C(=O)NCCN(C)C)c2C(F)(F)F)ccc1

InChI:

InChI=1/C15H16F4N4O/c1-22(2)7-6-20-14(24)12-9-21-23(13(12)15(17,18)19)11-5-3-4-10(16)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0619 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -3.08726	SlogP: 2.6331	Reactive groups: 0

Topological Properties
Globularity: 0.0267685	Sterimol/B1: 2.49683	Sterimol/B2: 3.1321	Sterimol/B3: 3.93162
Sterimol/B4: 4.62955	Sterimol/L: 18.5396

Surface and Volume Properties
Accessible surface: 555.297	Positive charged surface: 337.704	Negative charged surface: 217.592	Volume: 290.375
Hydrophobic surface: 422.971	Hydrophilic surface: 132.326

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

MMs01205923
COMGENEX-ZINC06773945