MMsINC Database Search


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

MMsINC code: MMs02226818

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C1NC(=CC(NCc2ccccc2)=C1)C

InChI:

InChI=1/C13H14N2O/c1-10-7-12(8-13(16)15-10)14-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.017 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.59689	SlogP: 1.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0737476	Sterimol/B1: 2.35641	Sterimol/B2: 3.61448	Sterimol/B3: 3.62155
Sterimol/B4: 6.31542	Sterimol/L: 14.4363

Surface and Volume Properties
Accessible surface: 447.861	Positive charged surface: 262.306	Negative charged surface: 185.555	Volume: 218
Hydrophobic surface: 356.328	Hydrophilic surface: 91.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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.