MMsINC Database Search


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

MMsINC code: MMs02840553

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(C(C(N)=N)c1ccccc1)CC

InChI:

InChI=1/C10H14N2O/c1-2-13-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7274 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -2.30761	SlogP: 1.79567	Reactive groups: 1

Topological Properties
Globularity: 0.239858	Sterimol/B1: 2.4418	Sterimol/B2: 3.4853	Sterimol/B3: 3.87293
Sterimol/B4: 6.32072	Sterimol/L: 12.0287

Surface and Volume Properties
Accessible surface: 403.197	Positive charged surface: 264.232	Negative charged surface: 138.964	Volume: 186.875
Hydrophobic surface: 277.554	Hydrophilic surface: 125.643

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

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.