MMsINC Database Search


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MMsINC code: MMs02144874

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.605 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -3.05753	SlogP: 0.4402	Reactive groups: 0

Topological Properties
Globularity: 1.75201e-06	Sterimol/B1: 2.10012	Sterimol/B2: 2.10012	Sterimol/B3: 3.79292
Sterimol/B4: 3.96144	Sterimol/L: 13.1018

Surface and Volume Properties
Accessible surface: 378.805	Positive charged surface: 172.691	Negative charged surface: 206.114	Volume: 173.75
Hydrophobic surface: 230.119	Hydrophilic surface: 148.686

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02144873
MAYBRIDGE-ZINC00164985