MMsINC Database Search


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

MMsINC code: MMs02246101

Type: Ionized
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C([O-])C1CC(=[N+](CC1)C)c1[nH]ccc1

InChI:

InChI=1/C11H14N2O2/c1-13-6-4-8(11(14)15)7-10(13)9-3-2-5-12-9/h2-3,5,8H,4,6-7H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6975 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.49562	SlogP: -0.394	Reactive groups: 0

Topological Properties
Globularity: 0.104257	Sterimol/B1: 2.26523	Sterimol/B2: 2.50954	Sterimol/B3: 3.44073
Sterimol/B4: 7.16867	Sterimol/L: 12.2071

Surface and Volume Properties
Accessible surface: 412.636	Positive charged surface: 272.178	Negative charged surface: 140.459	Volume: 203.875
Hydrophobic surface: 279.497	Hydrophilic surface: 133.139

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

MMs02246100
NCID-ZINC01591406