MMsINC Database Search


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

MMsINC code: MMs02335985

Type: Neutral
Formula: C₉H₁₁N₂O₃+

SMILES:

OC(=O)c1cc[n+](cc1)CCC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)3-6-11-4-1-7(2-5-11)9(13)14/h1-2,4-5H,3,6H2,(H2-,10,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9436 kcal/mol

Physical Properties
Molecular Weight: 195.198 g/mol	logS: -0.12624	SlogP: -0.1859	Reactive groups: 0

Topological Properties
Globularity: 0.0676063	Sterimol/B1: 2.43742	Sterimol/B2: 3.03689	Sterimol/B3: 3.22264
Sterimol/B4: 4.8155	Sterimol/L: 13.9326

Surface and Volume Properties
Accessible surface: 392.738	Positive charged surface: 269.01	Negative charged surface: 123.728	Volume: 178.375
Hydrophobic surface: 158.116	Hydrophilic surface: 234.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02335986
NCID-ZINC01707948