MMsINC Database Search


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MMsINC code: MMs03899925

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂

SMILES:

Fc1ccc(-n2cncc2C(OCc2c3c(ccc2)cccc3)=O)cc1

InChI:

InChI=1/C21H15FN2O2/c22-17-8-10-18(11-9-17)24-14-23-12-20(24)21(25)26-13-16-6-3-5-15-4-1-2-7-19(15)16/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7495 kcal/mol

Physical Properties
Molecular Weight: 346.361 g/mol	logS: -6.18238	SlogP: 4.788	Reactive groups: 0

Topological Properties
Globularity: 0.0238338	Sterimol/B1: 2.98589	Sterimol/B2: 3.12591	Sterimol/B3: 3.46437
Sterimol/B4: 7.30164	Sterimol/L: 16.5501

Surface and Volume Properties
Accessible surface: 581.415	Positive charged surface: 323.351	Negative charged surface: 248.376	Volume: 324.25
Hydrophobic surface: 533.221	Hydrophilic surface: 48.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.