MMsINC Database Search


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

MMsINC code: MMs03945574

Type: Neutral
Formula: C₁₄H₁₃N₂O₂+

SMILES:

Oc1cc(ccc1O)-c1[nH]c2[n+](c1)cc(cc2)C

InChI:

InChI=1/C14H12N2O2/c1-9-2-5-14-15-11(8-16(14)7-9)10-3-4-12(17)13(18)6-10/h2-8,17-18H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9275 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -3.41465	SlogP: 2.14002	Reactive groups: 0

Topological Properties
Globularity: 0.00619704	Sterimol/B1: 2.35133	Sterimol/B2: 2.52232	Sterimol/B3: 3.25308
Sterimol/B4: 5.17159	Sterimol/L: 15.4145

Surface and Volume Properties
Accessible surface: 468.782	Positive charged surface: 311.253	Negative charged surface: 157.529	Volume: 229.75
Hydrophobic surface: 299.912	Hydrophilic surface: 168.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.