MMsINC Database Search


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

MMsINC code: MMs02101837

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC#C

InChI:

InChI=1/C13H11NO/c1-3-8-14-12-7-5-4-6-11(12)10(2)9-13(14)15/h1,4-7,9H,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5284 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.35825	SlogP: 2.06971	Reactive groups: 0

Topological Properties
Globularity: 0.113775	Sterimol/B1: 3.1445	Sterimol/B2: 3.31262	Sterimol/B3: 3.63762
Sterimol/B4: 6.61111	Sterimol/L: 11.0976

Surface and Volume Properties
Accessible surface: 403.525	Positive charged surface: 204.635	Negative charged surface: 198.89	Volume: 204.75
Hydrophobic surface: 348.817	Hydrophilic surface: 54.708

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.