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MMsINC code: MMs03089226

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

OC(=O)C(N)c1ccc(N=O)cc1

InChI:

InChI=1/C8H8N2O3/c9-7(8(11)12)5-1-3-6(10-13)4-2-5/h1-4,7H,9H2,(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.751 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -1.50258	SlogP: 1.2644	Reactive groups: 0

Topological Properties
Globularity: 0.152273	Sterimol/B1: 2.41676	Sterimol/B2: 2.59555	Sterimol/B3: 4.03033
Sterimol/B4: 4.6821	Sterimol/L: 10.7716

Surface and Volume Properties
Accessible surface: 353.117	Positive charged surface: 170.431	Negative charged surface: 182.687	Volume: 157.875
Hydrophobic surface: 201.439	Hydrophilic surface: 151.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03089227
PUBCHEM-ZINC04088494