MMsINC Database Search


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

MMsINC code: MMs03402212

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C(C\C(=N\C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])\C)C

InChI:

InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,15,17H,7-8H2,1-2H3,(H,20,21)/p-1/b18-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0082 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.62021	SlogP: 1.26887	Reactive groups: 1

Topological Properties
Globularity: 0.282109	Sterimol/B1: 2.53671	Sterimol/B2: 3.84509	Sterimol/B3: 3.92002
Sterimol/B4: 8.53238	Sterimol/L: 12.6891

Surface and Volume Properties
Accessible surface: 489.232	Positive charged surface: 285.582	Negative charged surface: 200.782	Volume: 280.25
Hydrophobic surface: 335.28	Hydrophilic surface: 153.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03402209
PUBCHEM-ZINC05824886