MMsINC Database Search


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MMsINC code: MMs02649803

Type: Neutral
Formula: C₁₂H₁₀F₂N₂

SMILES:

Fc1cc(NCc2cccnc2)ccc1F

InChI:

InChI=1/C12H10F2N2/c13-11-4-3-10(6-12(11)14)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3905 kcal/mol

Physical Properties
Molecular Weight: 220.222 g/mol	logS: -2.28106	SlogP: 3.2383	Reactive groups: 0

Topological Properties
Globularity: 0.0732372	Sterimol/B1: 2.56549	Sterimol/B2: 3.6326	Sterimol/B3: 4.06523
Sterimol/B4: 4.66419	Sterimol/L: 14.4156

Surface and Volume Properties
Accessible surface: 423.527	Positive charged surface: 248.426	Negative charged surface: 175.101	Volume: 199.875
Hydrophobic surface: 389.153	Hydrophilic surface: 34.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.