MMsINC Database Search


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

MMsINC code: MMs02335477

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(NC1CC1c1ccccc1)N

InChI:

InChI=1/C10H12N2O/c11-10(13)12-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H3,11,12,13)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3723 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.76486	SlogP: 1.2108	Reactive groups: 0

Topological Properties
Globularity: 0.218746	Sterimol/B1: 3.00949	Sterimol/B2: 3.37818	Sterimol/B3: 3.55995
Sterimol/B4: 5.54712	Sterimol/L: 10.8185

Surface and Volume Properties
Accessible surface: 387.947	Positive charged surface: 237.279	Negative charged surface: 150.667	Volume: 177.125
Hydrophobic surface: 249.456	Hydrophilic surface: 138.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.