MMsINC Database Search


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MMsINC code: MMs00852758

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(NC(=O)Cc2c3c(n(c2)C)cccc3)cc1

InChI:

InChI=1/C17H15FN2O/c1-20-11-12(15-4-2-3-5-16(15)20)10-17(21)19-14-8-6-13(18)7-9-14/h2-9,11H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2471 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -3.89523	SlogP: 3.85777	Reactive groups: 0

Topological Properties
Globularity: 0.116629	Sterimol/B1: 2.33464	Sterimol/B2: 3.63197	Sterimol/B3: 4.42423
Sterimol/B4: 7.62616	Sterimol/L: 14.7108

Surface and Volume Properties
Accessible surface: 530.924	Positive charged surface: 317.202	Negative charged surface: 210.357	Volume: 270.625
Hydrophobic surface: 480.549	Hydrophilic surface: 50.375

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.