MMsINC Database Search


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MMsINC code: MMs00732997

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1cc(N2C=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C14H9FN2O/c15-10-4-3-5-11(8-10)17-9-16-13-7-2-1-6-12(13)14(17)18/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9055 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -4.10058	SlogP: 3.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0617049	Sterimol/B1: 2.72195	Sterimol/B2: 2.74656	Sterimol/B3: 3.53915
Sterimol/B4: 4.83799	Sterimol/L: 14.1997

Surface and Volume Properties
Accessible surface: 432.016	Positive charged surface: 226.698	Negative charged surface: 205.318	Volume: 218.625
Hydrophobic surface: 369.692	Hydrophilic surface: 62.324

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.