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ACROSORGANICS-ZINC00160787

MMsINC code: MMs00005952

Type: Ionized
Formula: C₆H₅N₂O₂-

SMILES:

O=C([O-])\C=C\c1nc[nH]c1

InChI:

InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.372862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.118 g/mol	logS: -0.87769	SlogP: -0.8272	Reactive groups: 0

Topological Properties
Globularity: 1.36948e-08	Sterimol/B1: 2.09721	Sterimol/B2: 2.09741	Sterimol/B3: 2.56442
Sterimol/B4: 4.3785	Sterimol/L: 10.9069

Surface and Volume Properties
Accessible surface: 308.291	Positive charged surface: 169.285	Negative charged surface: 139.006	Volume: 124.25
Hydrophobic surface: 128.841	Hydrophilic surface: 179.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00005951
ACROSORGANICS-ZINC00160787