MMsINC Database Search


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

MMsINC code: MMs01074222

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccccc1C)c1ccc(N)cc1

InChI:

InChI=1/C14H14N2O/c1-10-4-2-3-5-13(10)16-14(17)11-6-8-12(15)9-7-11/h2-9H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2026 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.23622	SlogP: 2.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0147674	Sterimol/B1: 2.02343	Sterimol/B2: 2.13794	Sterimol/B3: 2.84127
Sterimol/B4: 6.53662	Sterimol/L: 14.9613

Surface and Volume Properties
Accessible surface: 456.73	Positive charged surface: 268.368	Negative charged surface: 188.362	Volume: 227.875
Hydrophobic surface: 366.599	Hydrophilic surface: 90.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.