MMsINC Database Search


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MMsINC code: MMs03925181

Type: Neutral
Formula: C₁₀H₉N

SMILES:

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

InChI:

InChI=1/C10H9N/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7H,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4764 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.71555	SlogP: 2.5318	Reactive groups: 0

Topological Properties
Globularity: 0.0411818	Sterimol/B1: 2.56367	Sterimol/B2: 2.97379	Sterimol/B3: 3.89629
Sterimol/B4: 4.40622	Sterimol/L: 11.1217

Surface and Volume Properties
Accessible surface: 348.687	Positive charged surface: 189.798	Negative charged surface: 158.889	Volume: 157.375
Hydrophobic surface: 281.085	Hydrophilic surface: 67.602

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.