MMsINC Database Search


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

MMsINC code: MMs00137498

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O(CC(=O)[O-])c1cc(nc2c1cccc2)C

InChI:

InChI=1/C12H11NO3/c1-8-6-11(16-7-12(14)15)9-4-2-3-5-10(9)13-8/h2-6H,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.656 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.59348	SlogP: 0.67192	Reactive groups: 0

Topological Properties
Globularity: 0.0359354	Sterimol/B1: 1.97727	Sterimol/B2: 2.95276	Sterimol/B3: 2.95558
Sterimol/B4: 8.6482	Sterimol/L: 11.9086

Surface and Volume Properties
Accessible surface: 420.746	Positive charged surface: 224.846	Negative charged surface: 191.132	Volume: 203.25
Hydrophobic surface: 305.714	Hydrophilic surface: 115.032

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

Parent related molecule:

MMs00137497
ASINEX-ZINC00500974