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AURORAFEINCHEMIE-ZINC01420532

MMsINC code: MMs00448428

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

OC(=O)c1cccc(N)c1N

InChI:

InChI=1/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/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)=52.6081 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: 0.000586095	Sterimol/B1: 2.10318	Sterimol/B2: 2.10984	Sterimol/B3: 2.56102
Sterimol/B4: 6.10603	Sterimol/L: 10.3458

Surface and Volume Properties
Accessible surface: 314.862	Positive charged surface: 201.309	Negative charged surface: 113.553	Volume: 135.75
Hydrophobic surface: 132.009	Hydrophilic surface: 182.853

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

MMs00448429
AURORAFEINCHEMIE-ZINC01420532