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NCID-ZINC04880181

MMsINC code: MMs02412090

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)ccc1N

InChI:

InChI=1/C7H8N2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,8-9H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -1.05649	SlogP: -0.7855	Reactive groups: 0

Topological Properties
Globularity: 2.2882e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09783	Sterimol/B3: 2.90025
Sterimol/B4: 6.08289	Sterimol/L: 9.82675

Surface and Volume Properties
Accessible surface: 314.875	Positive charged surface: 177.076	Negative charged surface: 137.799	Volume: 135.25
Hydrophobic surface: 122.727	Hydrophilic surface: 192.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02412089
NCID-ZINC04880181