MMsINC Database Search


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

MMsINC code: MMs00616117

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O(CC)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C12H16N2O/c1-4-14-9(3)13-11-8-10(15-5-2)6-7-12(11)14/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.657 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.39568	SlogP: 3.02972	Reactive groups: 0

Topological Properties
Globularity: 0.0350108	Sterimol/B1: 2.11293	Sterimol/B2: 2.3222	Sterimol/B3: 3.43925
Sterimol/B4: 5.91216	Sterimol/L: 13.8545

Surface and Volume Properties
Accessible surface: 440.725	Positive charged surface: 298.951	Negative charged surface: 141.774	Volume: 214.625
Hydrophobic surface: 360.442	Hydrophilic surface: 80.283

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