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MMsINC code: MMs03303082

Type: Ionized
Formula: C₆H₆N₃O₃-

SMILES:

O1n2c(CC(N1)C(=O)[O-])cnc2

InChI:

InChI=1/C6H7N3O3/c10-6(11)5-1-4-2-7-3-9(4)12-8-5/h2-3,5,8H,1H2,(H,10,11)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.312 kcal/mol

Physical Properties
Molecular Weight: 168.132 g/mol	logS: -0.30626	SlogP: -2.50913	Reactive groups: 0

Topological Properties
Globularity: 0.0487925	Sterimol/B1: 2.51	Sterimol/B2: 2.53824	Sterimol/B3: 2.84873
Sterimol/B4: 4.70355	Sterimol/L: 10.4702

Surface and Volume Properties
Accessible surface: 319.836	Positive charged surface: 196.823	Negative charged surface: 123.013	Volume: 137.875
Hydrophobic surface: 173.285	Hydrophilic surface: 146.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03303081
PUBCHEM-ZINC05544346