MMsINC Database Search


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MMsINC code: MMs00623589

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O

SMILES:

Fc1cc(C2=NNC(C2)c2ccc(F)cc2)c(O)cc1

InChI:

InChI=1/C15H12F2N2O/c16-10-3-1-9(2-4-10)13-8-14(19-18-13)12-7-11(17)5-6-15(12)20/h1-7,13,18,20H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4192 kcal/mol

Physical Properties
Molecular Weight: 274.27 g/mol	logS: -3.50852	SlogP: 3.2046	Reactive groups: 0

Topological Properties
Globularity: 0.114367	Sterimol/B1: 3.15529	Sterimol/B2: 3.62312	Sterimol/B3: 4.70721
Sterimol/B4: 4.85736	Sterimol/L: 14.5108

Surface and Volume Properties
Accessible surface: 480.158	Positive charged surface: 264.131	Negative charged surface: 216.027	Volume: 244.625
Hydrophobic surface: 394.326	Hydrophilic surface: 85.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.