MMsINC Database Search


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MMsINC code: MMs02928796

Type: Neutral
Formula: C₁₄H₁₅F₂N₃O

SMILES:

FC(F)n1nccc1C(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C14H15F2N3O/c1-2-11(10-6-4-3-5-7-10)18-13(20)12-8-9-17-19(12)14(15)16/h3-9,11,14H,2H2,1H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9534 kcal/mol

Physical Properties
Molecular Weight: 279.29 g/mol	logS: -2.39473	SlogP: 3.3503	Reactive groups: 0

Topological Properties
Globularity: 0.126268	Sterimol/B1: 2.13877	Sterimol/B2: 2.39175	Sterimol/B3: 5.05612
Sterimol/B4: 7.38227	Sterimol/L: 14.1544

Surface and Volume Properties
Accessible surface: 494.292	Positive charged surface: 275.499	Negative charged surface: 218.793	Volume: 255.5
Hydrophobic surface: 362.436	Hydrophilic surface: 131.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.