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ACROSORGANICS-ZINC00136437

MMsINC code: MMs00004463

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8207 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.79604	SlogP: 0.5492	Reactive groups: 0

Topological Properties
Globularity: 1.48584e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 2.87144
Sterimol/B4: 5.2285	Sterimol/L: 10.6229

Surface and Volume Properties
Accessible surface: 318.615	Positive charged surface: 200.432	Negative charged surface: 118.183	Volume: 139.75
Hydrophobic surface: 117.484	Hydrophilic surface: 201.131

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00004464
ACROSORGANICS-ZINC00136437