MMsINC Database Search


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

MMsINC code: MMs00094315

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8572 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.54062	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.00520042	Sterimol/B1: 2.37228	Sterimol/B2: 2.37682	Sterimol/B3: 2.45062
Sterimol/B4: 7.424	Sterimol/L: 13.7836

Surface and Volume Properties
Accessible surface: 450.805	Positive charged surface: 292.046	Negative charged surface: 158.759	Volume: 221.5
Hydrophobic surface: 418.912	Hydrophilic surface: 31.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.