MMsINC Database Search


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MMsINC code: MMs02291088

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1cc(ccc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9131 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -4.25433	SlogP: 2.6474	Reactive groups: 0

Topological Properties
Globularity: 4.83832e-07	Sterimol/B1: 2.09764	Sterimol/B2: 2.10272	Sterimol/B3: 4.0072
Sterimol/B4: 4.90897	Sterimol/L: 14.1798

Surface and Volume Properties
Accessible surface: 433.641	Positive charged surface: 212.402	Negative charged surface: 221.239	Volume: 217.125
Hydrophobic surface: 359.087	Hydrophilic surface: 74.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.