MMsINC Database Search


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

MMsINC code: MMs00602467

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1cc(ccc1)\C=N\c1ccccc1C

InChI:

InChI=1/C14H13NO/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(16)9-12/h2-10,16H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6963 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.10814	SlogP: 3.45122	Reactive groups: 0

Topological Properties
Globularity: 0.0512102	Sterimol/B1: 2.17865	Sterimol/B2: 2.54728	Sterimol/B3: 3.64291
Sterimol/B4: 6.40573	Sterimol/L: 14.0388

Surface and Volume Properties
Accessible surface: 450.288	Positive charged surface: 264.909	Negative charged surface: 185.378	Volume: 220.125
Hydrophobic surface: 386.202	Hydrophilic surface: 64.086

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.