MMsINC Database Search


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

MMsINC code: MMs02162906

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(CCC)c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C10H14N2O2/c1-2-7-14-9-5-3-8(4-6-9)10(11)12-13/h3-6,13H,2,7H2,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0264 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.03158	SlogP: 1.5699	Reactive groups: 0

Topological Properties
Globularity: 0.0126115	Sterimol/B1: 2.37496	Sterimol/B2: 2.376	Sterimol/B3: 2.9973
Sterimol/B4: 4.88161	Sterimol/L: 15.4813

Surface and Volume Properties
Accessible surface: 429.116	Positive charged surface: 284.135	Negative charged surface: 144.981	Volume: 195.75
Hydrophobic surface: 266.634	Hydrophilic surface: 162.482

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.