MMsINC Database Search


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

MMsINC code: MMs02824230

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

[O-][N+]1(CCCC1c1cccnc1)C

InChI:

InChI=1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0459 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.88386	SlogP: 1.9564	Reactive groups: 0

Topological Properties
Globularity: 0.273044	Sterimol/B1: 2.47241	Sterimol/B2: 3.77373	Sterimol/B3: 3.82178
Sterimol/B4: 5.75499	Sterimol/L: 10.911

Surface and Volume Properties
Accessible surface: 363.995	Positive charged surface: 275.507	Negative charged surface: 88.4872	Volume: 180.25
Hydrophobic surface: 316.261	Hydrophilic surface: 47.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.