MMsINC Database Search


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MMsINC code: MMs02092823

Type: Neutral
Formula: C₁₁H₁₁FN₂

SMILES:

Fc1ccc(cc1)/C(=C\N(C)C)/C#N

InChI:

InChI=1/C11H11FN2/c1-14(2)8-10(7-13)9-3-5-11(12)6-4-9/h3-6,8H,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.537 kcal/mol

Physical Properties
Molecular Weight: 190.221 g/mol	logS: -2.21084	SlogP: 2.25178	Reactive groups: 0

Topological Properties
Globularity: 0.230688	Sterimol/B1: 2.54361	Sterimol/B2: 3.31739	Sterimol/B3: 4.02361
Sterimol/B4: 7.28	Sterimol/L: 11.0863

Surface and Volume Properties
Accessible surface: 388.976	Positive charged surface: 244.942	Negative charged surface: 144.034	Volume: 186.75
Hydrophobic surface: 314.387	Hydrophilic surface: 74.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.