MMsINC Database Search


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MMsINC code: MMs00056286

Type: Neutral
Formula: C₁₇H₁₃F₄N₃

SMILES:

Fc1ccc(-n2nc(C)c(-c3cc(ccc3)C(F)(F)F)c2N)cc1

InChI:

InChI=1/C17H13F4N3/c1-10-15(11-3-2-4-12(9-11)17(19,20)21)16(22)24(23-10)14-7-5-13(18)6-8-14/h2-9H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.732 kcal/mol

Physical Properties
Molecular Weight: 335.304 g/mol	logS: -5.66223	SlogP: 4.89932	Reactive groups: 0

Topological Properties
Globularity: 0.0903164	Sterimol/B1: 2.3486	Sterimol/B2: 4.0213	Sterimol/B3: 4.31249
Sterimol/B4: 6.7237	Sterimol/L: 16.3509

Surface and Volume Properties
Accessible surface: 535.247	Positive charged surface: 232.48	Negative charged surface: 302.766	Volume: 286
Hydrophobic surface: 386.438	Hydrophilic surface: 148.809

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