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ACROSORGANICS-ZINC00967308

MMsINC code: MMs00008311

Type: Ionized
Formula: C₆H₅N₂O₂-

SMILES:

O=C([O-])c1cc(N)cnc1

InChI:

InChI=1/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9794 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.118 g/mol	logS: -0.07747	SlogP: -0.9727	Reactive groups: 0

Topological Properties
Globularity: 1.24163e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09778	Sterimol/B3: 3.07802
Sterimol/B4: 4.66323	Sterimol/L: 9.99594

Surface and Volume Properties
Accessible surface: 294.496	Positive charged surface: 176.525	Negative charged surface: 117.971	Volume: 120.375
Hydrophobic surface: 121.76	Hydrophilic surface: 172.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00008310
ACROSORGANICS-ZINC00967308