MMsINC Database Search


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MMsINC code: MMs00762090

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(cc1)-c1nn(cc1CO)-c1ccccc1

InChI:

InChI=1/C16H13FN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.793 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -3.99997	SlogP: 3.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0208169	Sterimol/B1: 2.62714	Sterimol/B2: 2.79631	Sterimol/B3: 3.73075
Sterimol/B4: 6.78428	Sterimol/L: 15.4754

Surface and Volume Properties
Accessible surface: 495.221	Positive charged surface: 252.511	Negative charged surface: 242.71	Volume: 254
Hydrophobic surface: 411.333	Hydrophilic surface: 83.888

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.