MMsINC Database Search


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

MMsINC code: MMs02992612

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1nc(ccc1)C)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-6-8-14(9-7-12)10-11-16(19)18-15-5-3-4-13(2)17-15/h3-11H,1-2H3,(H,17,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9305 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.70112	SlogP: 3.35034	Reactive groups: 0

Topological Properties
Globularity: 0.00445047	Sterimol/B1: 2.24255	Sterimol/B2: 2.5198	Sterimol/B3: 4.14563
Sterimol/B4: 4.46545	Sterimol/L: 17.423

Surface and Volume Properties
Accessible surface: 526.567	Positive charged surface: 303.264	Negative charged surface: 223.303	Volume: 259.625
Hydrophobic surface: 466.252	Hydrophilic surface: 60.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.