MMsINC Database Search


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MMsINC code: MMs02613794

Type: Neutral
Formula: C₁₄H₉F₂N₃

SMILES:

Fc1cc(F)ccc1-n1ncc(c1)-c1ccncc1

InChI:

InChI=1/C14H9F2N3/c15-12-1-2-14(13(16)7-12)19-9-11(8-18-19)10-3-5-17-6-4-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2104 kcal/mol

Physical Properties
Molecular Weight: 257.243 g/mol	logS: -3.29699	SlogP: 3.2125	Reactive groups: 0

Topological Properties
Globularity: 6.00725e-07	Sterimol/B1: 2.09865	Sterimol/B2: 2.1025	Sterimol/B3: 3.43405
Sterimol/B4: 5.08213	Sterimol/L: 15.0786

Surface and Volume Properties
Accessible surface: 448.161	Positive charged surface: 248.515	Negative charged surface: 199.645	Volume: 227.25
Hydrophobic surface: 404.152	Hydrophilic surface: 44.009

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.