MMsINC Database Search


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MMsINC code: MMs00114246

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccncc1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C17H14F3N3O2/c1-11-3-2-4-13(9-11)15(24)23-16(25,17(18,19)20)10-14(22-23)12-5-7-21-8-6-12/h2-9,25H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.702 kcal/mol

Physical Properties
Molecular Weight: 349.312 g/mol	logS: -3.91391	SlogP: 3.31102	Reactive groups: 0

Topological Properties
Globularity: 0.0346478	Sterimol/B1: 3.34819	Sterimol/B2: 3.52405	Sterimol/B3: 5.1239
Sterimol/B4: 6.4391	Sterimol/L: 15.6036

Surface and Volume Properties
Accessible surface: 540.265	Positive charged surface: 286.836	Negative charged surface: 253.429	Volume: 295.25
Hydrophobic surface: 374.513	Hydrophilic surface: 165.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.