MMsINC Database Search


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MMsINC code: MMs02418806

Type: Neutral
Formula: C₁₁H₉N

SMILES:

N#C\C=C/C=C\c1ccccc1

InChI:

InChI=1/C11H9N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-9H/b6-2-,9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9017 kcal/mol

Physical Properties
Molecular Weight: 155.2 g/mol	logS: -3.37435	SlogP: 2.77958	Reactive groups: 0

Topological Properties
Globularity: 0.0409526	Sterimol/B1: 2.5998	Sterimol/B2: 2.71191	Sterimol/B3: 3.11013
Sterimol/B4: 4.85243	Sterimol/L: 12.511

Surface and Volume Properties
Accessible surface: 371.394	Positive charged surface: 186.515	Negative charged surface: 184.88	Volume: 171
Hydrophobic surface: 293.84	Hydrophilic surface: 77.554

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.