MMsINC Database Search


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MMsINC code: MMs02096647

Type: Neutral
Formula: C₁₇H₁₂F₂N₂S

SMILES:

S(C(F)F)c1nc(ccn1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H12F2N2S/c18-16(19)22-17-20-11-10-15(21-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1717 kcal/mol

Physical Properties
Molecular Weight: 314.359 g/mol	logS: -6.81631	SlogP: 5.5452	Reactive groups: 0

Topological Properties
Globularity: 0.00392175	Sterimol/B1: 2.63808	Sterimol/B2: 2.63906	Sterimol/B3: 3.82848
Sterimol/B4: 4.56128	Sterimol/L: 18.0089

Surface and Volume Properties
Accessible surface: 535.725	Positive charged surface: 238.826	Negative charged surface: 280.292	Volume: 285.25
Hydrophobic surface: 394.347	Hydrophilic surface: 141.378

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.