MMsINC Database Search


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MMsINC code: MMs00275111

Type: Ionized
Formula: C₇H₅N₂O₃-

SMILES:

O=C(Nc1ncccc1)C(=O)[O-]

InChI:

InChI=1/C7H6N2O3/c10-6(7(11)12)9-5-3-1-2-4-8-5/h1-4H,(H,11,12)(H,8,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0623 kcal/mol

Physical Properties
Molecular Weight: 165.128 g/mol	logS: -0.89638	SlogP: -1.23	Reactive groups: 0

Topological Properties
Globularity: 1.24175e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09775	Sterimol/B3: 2.71147
Sterimol/B4: 4.8558	Sterimol/L: 11.9032

Surface and Volume Properties
Accessible surface: 333.075	Positive charged surface: 171.074	Negative charged surface: 162	Volume: 141.5
Hydrophobic surface: 164.541	Hydrophilic surface: 168.534

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:

MMs00275110
ASINEX-ZINC02571636