MMsINC Database Search


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MMsINC code: MMs01895302

Type: Neutral
Formula: C₁₇H₁₁F₂N₃O

SMILES:

FC(F)Oc1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H11F2N3O/c18-17(19)23-15-8-4-1-5-11(15)9-12(10-20)16-21-13-6-2-3-7-14(13)22-16/h1-9,17H,(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7832 kcal/mol

Physical Properties
Molecular Weight: 311.291 g/mol	logS: -4.40489	SlogP: 4.64838	Reactive groups: 0

Topological Properties
Globularity: 0.0239431	Sterimol/B1: 2.097	Sterimol/B2: 3.02564	Sterimol/B3: 3.82825
Sterimol/B4: 7.26278	Sterimol/L: 16.0006

Surface and Volume Properties
Accessible surface: 528.151	Positive charged surface: 267.439	Negative charged surface: 260.712	Volume: 275.375
Hydrophobic surface: 356.369	Hydrophilic surface: 171.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.