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ACROSORGANICS-ZINC00136437

MMsINC code: MMs00004464

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(N)cc1

InChI:

InChI=1/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/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)=46.0663 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: 8.83204e-08	Sterimol/B1: 2.09729	Sterimol/B2: 2.0975	Sterimol/B3: 2.80311
Sterimol/B4: 5.41588	Sterimol/L: 10.2367

Surface and Volume Properties
Accessible surface: 317.273	Positive charged surface: 173.392	Negative charged surface: 143.881	Volume: 138.75
Hydrophobic surface: 117.02	Hydrophilic surface: 200.253

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

search links for this molecule:

Parent related molecule:

MMs00004463
ACROSORGANICS-ZINC00136437