MMsINC Database Search


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MMsINC code: MMs02356892

Type: Neutral
Formula: C₁₀H₉N

SMILES:

N#C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C10H9N/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7H,1H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5663 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.25858	SlogP: 2.61348	Reactive groups: 0

Topological Properties
Globularity: 0.0493841	Sterimol/B1: 2.45325	Sterimol/B2: 3.35293	Sterimol/B3: 3.6804
Sterimol/B4: 4.42229	Sterimol/L: 11.1179

Surface and Volume Properties
Accessible surface: 348.669	Positive charged surface: 185.733	Negative charged surface: 162.936	Volume: 158.5
Hydrophobic surface: 288.747	Hydrophilic surface: 59.922

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.