MMsINC Database Search


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MMsINC code: MMs00083500

Type: Ionized
Formula: C₁₁H₇N₂O₃-

SMILES:

O(c1cc(ccc1)C(=O)[O-])c1ncccn1

InChI:

InChI=1/C11H8N2O3/c14-10(15)8-3-1-4-9(7-8)16-11-12-5-2-6-13-11/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4907 kcal/mol

Physical Properties
Molecular Weight: 215.188 g/mol	logS: -2.90204	SlogP: 0.6324	Reactive groups: 0

Topological Properties
Globularity: 0.0964936	Sterimol/B1: 2.95298	Sterimol/B2: 3.44811	Sterimol/B3: 3.5814
Sterimol/B4: 6.40569	Sterimol/L: 11.9076

Surface and Volume Properties
Accessible surface: 409.908	Positive charged surface: 224.371	Negative charged surface: 185.537	Volume: 190.5
Hydrophobic surface: 282.9	Hydrophilic surface: 127.008

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:

MMs00083499
ASINEX-ZINC00168142