MMsINC Database Search


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MMsINC code: MMs00630923

Type: Neutral
Formula: C₁₈H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1c2c(CCCC2)c(C#N)c(N)c1C#N

InChI:

InChI=1/C18H14FN3/c19-12-7-5-11(6-8-12)17-14-4-2-1-3-13(14)15(9-20)18(22)16(17)10-21/h5-8H,1-4,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0193 kcal/mol

Physical Properties
Molecular Weight: 291.329 g/mol	logS: -6.40522	SlogP: 3.69701	Reactive groups: 0

Topological Properties
Globularity: 0.0995124	Sterimol/B1: 2.32231	Sterimol/B2: 4.42489	Sterimol/B3: 5.09635
Sterimol/B4: 5.93859	Sterimol/L: 14.0563

Surface and Volume Properties
Accessible surface: 498.206	Positive charged surface: 283.625	Negative charged surface: 213.738	Volume: 277.5
Hydrophobic surface: 334.617	Hydrophilic surface: 163.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.