MMsINC Database Search


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MMsINC code: MMs02675632

Type: Neutral
Formula: C₁₇H₁₂FN

SMILES:

Fc1ccc(cc1)/C(=C\C=C\c1ccccc1)/C#N

InChI:

InChI=1/C17H12FN/c18-17-11-9-15(10-12-17)16(13-19)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3848 kcal/mol

Physical Properties
Molecular Weight: 249.288 g/mol	logS: -5.44682	SlogP: 4.44608	Reactive groups: 0

Topological Properties
Globularity: 0.0634728	Sterimol/B1: 3.16726	Sterimol/B2: 3.65807	Sterimol/B3: 3.80045
Sterimol/B4: 6.85345	Sterimol/L: 13.3553

Surface and Volume Properties
Accessible surface: 500.645	Positive charged surface: 232.415	Negative charged surface: 268.23	Volume: 250.125
Hydrophobic surface: 426.605	Hydrophilic surface: 74.04

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.