MMsINC Database Search


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MMsINC code: MMs03191401

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1cc(ccc1)\C=C(/C#N)\c1ccccc1

InChI:

InChI=1/C14H10N2/c15-10-14(13-6-2-1-3-7-13)9-12-5-4-8-16-11-12/h1-9,11H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0462 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -2.76098	SlogP: 3.14578	Reactive groups: 0

Topological Properties
Globularity: 0.194077	Sterimol/B1: 2.4328	Sterimol/B2: 3.35115	Sterimol/B3: 3.55799
Sterimol/B4: 7.86251	Sterimol/L: 10.8807

Surface and Volume Properties
Accessible surface: 417.661	Positive charged surface: 246.691	Negative charged surface: 170.969	Volume: 213
Hydrophobic surface: 329.964	Hydrophilic surface: 87.697

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.