MMsINC Database Search


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MMsINC code: MMs00844157

Type: Neutral
Formula: C₁₉H₁₇F₂N₃O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NC1CCCC1

InChI:

InChI=1/C19H17F2N3O/c20-13-6-8-17(15(21)10-13)24-11-22-16-9-12(5-7-18(16)24)19(25)23-14-3-1-2-4-14/h5-11,14H,1-4H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8121 kcal/mol

Physical Properties
Molecular Weight: 341.361 g/mol	logS: -5.21446	SlogP: 3.9761	Reactive groups: 0

Topological Properties
Globularity: 0.0482911	Sterimol/B1: 3.39641	Sterimol/B2: 3.7855	Sterimol/B3: 4.33308
Sterimol/B4: 4.90115	Sterimol/L: 17.2211

Surface and Volume Properties
Accessible surface: 578.303	Positive charged surface: 341.251	Negative charged surface: 237.052	Volume: 310.375
Hydrophobic surface: 516.925	Hydrophilic surface: 61.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.