MMsINC Database Search


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

MMsINC code: MMs00124229

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(CC)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C15H14N2O/c1-2-18-12-8-9-13-14(10-12)17-15(16-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8062 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.86783	SlogP: 3.6286	Reactive groups: 0

Topological Properties
Globularity: 0.00537955	Sterimol/B1: 2.37549	Sterimol/B2: 2.37633	Sterimol/B3: 3.22114
Sterimol/B4: 5.07459	Sterimol/L: 17.2947

Surface and Volume Properties
Accessible surface: 482.757	Positive charged surface: 294.026	Negative charged surface: 188.731	Volume: 240.25
Hydrophobic surface: 417.538	Hydrophilic surface: 65.219

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.