MMsINC Database Search


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MMsINC code: MMs00897213

Type: Neutral
Formula: C₂₁H₁₄F₂N₂

SMILES:

Fc1cc(ccc1)-c1nc2c(nc1-c1cc(F)ccc1)cccc2C

InChI:

InChI=1/C21H14F2N2/c1-13-5-2-10-18-19(13)25-21(15-7-4-9-17(23)12-15)20(24-18)14-6-3-8-16(22)11-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.515 kcal/mol

Physical Properties
Molecular Weight: 332.353 g/mol	logS: -6.22487	SlogP: 5.55042	Reactive groups: 0

Topological Properties
Globularity: 0.0591316	Sterimol/B1: 3.03507	Sterimol/B2: 3.4768	Sterimol/B3: 3.9642
Sterimol/B4: 7.52626	Sterimol/L: 13.8921

Surface and Volume Properties
Accessible surface: 538.528	Positive charged surface: 277.582	Negative charged surface: 256.794	Volume: 308
Hydrophobic surface: 508.057	Hydrophilic surface: 30.471

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.