MMsINC Database Search


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MMsINC code: MMs02709958

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

N#Cc1ccc(cc1)/C(=C\c1ccc(cc1)C)/C#N

InChI:

InChI=1/C17H12N2/c1-13-2-4-14(5-3-13)10-17(12-19)16-8-6-15(11-18)7-9-16/h2-10H,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0626 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.84397	SlogP: 3.93089	Reactive groups: 0

Topological Properties
Globularity: 0.159135	Sterimol/B1: 3.0909	Sterimol/B2: 4.13488	Sterimol/B3: 4.85543
Sterimol/B4: 7.38542	Sterimol/L: 11.3358

Surface and Volume Properties
Accessible surface: 484.219	Positive charged surface: 256.605	Negative charged surface: 227.614	Volume: 254
Hydrophobic surface: 329.748	Hydrophilic surface: 154.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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.