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ACROSORGANICS-ZINC00157417

MMsINC code: MMs00005657

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1ccc(NN)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -1.31554	SlogP: -0.6643	Reactive groups: 0

Topological Properties
Globularity: 0.0122902	Sterimol/B1: 2.12703	Sterimol/B2: 2.12812	Sterimol/B3: 2.65737
Sterimol/B4: 4.87782	Sterimol/L: 11.143

Surface and Volume Properties
Accessible surface: 329.223	Positive charged surface: 178.272	Negative charged surface: 150.952	Volume: 139
Hydrophobic surface: 144.187	Hydrophilic surface: 185.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00005656
ACROSORGANICS-ZINC00157417