MMsINC Database Search


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MMsINC code: MMs02610465

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1cnc(Oc2ccc(OC)cc2)nc1

InChI:

InChI=1/C17H13FN2O2/c1-21-15-6-8-16(9-7-15)22-17-19-10-13(11-20-17)12-2-4-14(18)5-3-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9673 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -5.44393	SlogP: 4.0836	Reactive groups: 0

Topological Properties
Globularity: 0.0377996	Sterimol/B1: 2.81771	Sterimol/B2: 3.24404	Sterimol/B3: 4.45556
Sterimol/B4: 5.61864	Sterimol/L: 17.7578

Surface and Volume Properties
Accessible surface: 536.782	Positive charged surface: 322.463	Negative charged surface: 203.512	Volume: 275.875
Hydrophobic surface: 495.26	Hydrophilic surface: 41.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.