MMsINC Database Search


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MMsINC code: MMs02113010

Type: Neutral
Formula: C₁₈H₁₁FN₂O

SMILES:

Fc1ccc(cc1)-c1nc(Oc2ccccc2)c(cc1)C#N

InChI:

InChI=1/C18H11FN2O/c19-15-9-6-13(7-10-15)17-11-8-14(12-20)18(21-17)22-16-4-2-1-3-5-16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4754 kcal/mol

Physical Properties
Molecular Weight: 290.297 g/mol	logS: -5.2618	SlogP: 4.55168	Reactive groups: 0

Topological Properties
Globularity: 0.0830802	Sterimol/B1: 2.53641	Sterimol/B2: 3.51263	Sterimol/B3: 3.70055
Sterimol/B4: 9.42795	Sterimol/L: 12.6525

Surface and Volume Properties
Accessible surface: 512.205	Positive charged surface: 249.785	Negative charged surface: 257.23	Volume: 272.5
Hydrophobic surface: 423.951	Hydrophilic surface: 88.254

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.