MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02092822

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)=85.1924 kcal/mol

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

Topological Properties
Globularity: 0.0933128	Sterimol/B1: 2.83584	Sterimol/B2: 3.55842	Sterimol/B3: 3.59914
Sterimol/B4: 4.75281	Sterimol/L: 12.607

Surface and Volume Properties
Accessible surface: 397.732	Positive charged surface: 249.508	Negative charged surface: 148.224	Volume: 189.375
Hydrophobic surface: 346.989	Hydrophilic surface: 50.743

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.