MMsINC Database Search


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

MMsINC code: MMs00021600

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(N)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C12H11NO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9414 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.57635	SlogP: 1.86757	Reactive groups: 0

Topological Properties
Globularity: 0.050969	Sterimol/B1: 3.06934	Sterimol/B2: 3.11997	Sterimol/B3: 4.1009
Sterimol/B4: 4.34921	Sterimol/L: 12.8856

Surface and Volume Properties
Accessible surface: 397.004	Positive charged surface: 229.704	Negative charged surface: 156.229	Volume: 186.5
Hydrophobic surface: 292.552	Hydrophilic surface: 104.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.