MMsINC Database Search


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MMsINC code: MMs01872247

Type: Neutral
Formula: C₁₄H₁₀FNO₂

SMILES:

Fc1cc(C(=O)\C=C\c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H10FNO2/c15-11-4-6-14(18)12(8-11)13(17)5-3-10-2-1-7-16-9-10/h1-9,18H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4244 kcal/mol

Physical Properties
Molecular Weight: 243.237 g/mol	logS: -2.6384	SlogP: 2.8224	Reactive groups: 1

Topological Properties
Globularity: 0.00166276	Sterimol/B1: 2.14679	Sterimol/B2: 2.19659	Sterimol/B3: 3.84217
Sterimol/B4: 4.91395	Sterimol/L: 14.6602

Surface and Volume Properties
Accessible surface: 454.969	Positive charged surface: 251.14	Negative charged surface: 203.828	Volume: 224
Hydrophobic surface: 367.485	Hydrophilic surface: 87.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.