MMsINC Database Search


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MMsINC code: MMs00048486

Type: Neutral
Formula: C₁₃H₉FN₂O

SMILES:

Fc1ccc(N)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H9FN2O/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1136 kcal/mol

Physical Properties
Molecular Weight: 228.226 g/mol	logS: -4.71641	SlogP: 3.2161	Reactive groups: 0

Topological Properties
Globularity: 4.43084e-07	Sterimol/B1: 2.09761	Sterimol/B2: 2.10185	Sterimol/B3: 3.76608
Sterimol/B4: 4.52601	Sterimol/L: 13.7604

Surface and Volume Properties
Accessible surface: 430.508	Positive charged surface: 245.199	Negative charged surface: 185.309	Volume: 207.125
Hydrophobic surface: 331.83	Hydrophilic surface: 98.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.