MMsINC Database Search


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MMsINC code: MMs02147731

Type: Ionized
Formula: C₇H₅N₂O₃-

SMILES:

O=C(N)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C7H6N2O3/c8-6(10)5-4(7(11)12)2-1-3-9-5/h1-3H,(H2,8,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4859 kcal/mol

Physical Properties
Molecular Weight: 165.128 g/mol	logS: -0.76163	SlogP: -1.456	Reactive groups: 0

Topological Properties
Globularity: 0.0404254	Sterimol/B1: 2.5507	Sterimol/B2: 2.99694	Sterimol/B3: 3.44322
Sterimol/B4: 5.82317	Sterimol/L: 9.72579

Surface and Volume Properties
Accessible surface: 323.011	Positive charged surface: 171.051	Negative charged surface: 151.96	Volume: 137.625
Hydrophobic surface: 125.992	Hydrophilic surface: 197.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02147730
MAYBRIDGE-ZINC00967506