MMsINC Database Search


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

MMsINC code: MMs00352183

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C)c1cc(O)c(cc1)CNc1ncccc1

InChI:

InChI=1/C13H14N2O2/c1-17-11-6-5-10(12(16)8-11)9-15-13-4-2-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0365 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.69079	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0675058	Sterimol/B1: 2.59993	Sterimol/B2: 3.60469	Sterimol/B3: 3.62443
Sterimol/B4: 5.07522	Sterimol/L: 16.2132

Surface and Volume Properties
Accessible surface: 468.652	Positive charged surface: 327.256	Negative charged surface: 141.396	Volume: 229.125
Hydrophobic surface: 368.446	Hydrophilic surface: 100.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.