MMsINC Database Search


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MMsINC code: MMs00067872

Type: Neutral
Formula: C₁₂H₉FN₂O

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C12H9FN2O/c13-10-3-1-2-9(8-10)12(16)15-11-4-6-14-7-5-11/h1-8H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5925 kcal/mol

Physical Properties
Molecular Weight: 216.215 g/mol	logS: -2.39171	SlogP: 2.473	Reactive groups: 0

Topological Properties
Globularity: 0.0188627	Sterimol/B1: 2.19988	Sterimol/B2: 2.70997	Sterimol/B3: 2.83659
Sterimol/B4: 5.00289	Sterimol/L: 13.5216

Surface and Volume Properties
Accessible surface: 410.502	Positive charged surface: 238.416	Negative charged surface: 172.087	Volume: 197.75
Hydrophobic surface: 358.015	Hydrophilic surface: 52.487

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.