MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03260548

Type: Neutral
Formula: C₁₀H₉N

SMILES:

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

InChI:

InChI=1/C10H9N/c1-9(7-8-11)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)=34.0494 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.57203	SlogP: 2.61348	Reactive groups: 0

Topological Properties
Globularity: 0.184452	Sterimol/B1: 2.23663	Sterimol/B2: 2.29911	Sterimol/B3: 4.1189
Sterimol/B4: 6.06846	Sterimol/L: 10.0228

Surface and Volume Properties
Accessible surface: 350.776	Positive charged surface: 191.771	Negative charged surface: 159.005	Volume: 159
Hydrophobic surface: 281.581	Hydrophilic surface: 69.195

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.