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ACROSORGANICS-ZINC00388096

MMsINC code: MMs00006844

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)cc(N)c1

InChI:

InChI=1/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/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)=35.1322 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: 2.68604e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09791	Sterimol/B3: 3.39876
Sterimol/B4: 5.80535	Sterimol/L: 9.27832

Surface and Volume Properties
Accessible surface: 321.663	Positive charged surface: 180.572	Negative charged surface: 141.091	Volume: 134.375
Hydrophobic surface: 107.972	Hydrophilic surface: 213.691

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:

MMs00006843
ACROSORGANICS-ZINC00388096