MMsINC Database Search


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MMsINC code: MMs00202165

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccncc1)C(=O)COc1ccccc1

InChI:

InChI=1/C17H14F3N3O3/c18-17(19,20)16(25)10-14(12-6-8-21-9-7-12)22-23(16)15(24)11-26-13-4-2-1-3-5-13/h1-9,25H,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.406 kcal/mol

Physical Properties
Molecular Weight: 365.311 g/mol	logS: -3.51681	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0260099	Sterimol/B1: 3.34949	Sterimol/B2: 3.53124	Sterimol/B3: 4.43646
Sterimol/B4: 7.25307	Sterimol/L: 16.9197

Surface and Volume Properties
Accessible surface: 578.989	Positive charged surface: 313.936	Negative charged surface: 265.053	Volume: 305.75
Hydrophobic surface: 401.319	Hydrophilic surface: 177.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.