MMsINC Database Search


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MMsINC code: MMs00334457

Type: Neutral
Formula: C₁₂H₇FN₂O

SMILES:

Fc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C12H7FN2O/c13-9-4-1-3-8(7-9)12-15-11-10(16-12)5-2-6-14-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1996 kcal/mol

Physical Properties
Molecular Weight: 214.199 g/mol	logS: -5.44701	SlogP: 3.0289	Reactive groups: 0

Topological Properties
Globularity: 1.8332e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09842	Sterimol/B3: 2.47532
Sterimol/B4: 5.08089	Sterimol/L: 13.7287

Surface and Volume Properties
Accessible surface: 406.244	Positive charged surface: 223.828	Negative charged surface: 182.416	Volume: 190.25
Hydrophobic surface: 343.277	Hydrophilic surface: 62.967

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.