MMsINC Database Search


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MMsINC code: MMs03537737

Type: Neutral
Formula: C₇H₈N₂O₄

SMILES:

OCc1c(N(O)O)cccc1N=O

InChI:

InChI=1/C7H8N2O4/c10-4-5-6(8-11)2-1-3-7(5)9(12)13/h1-3,10,12-13H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7894 kcal/mol

Physical Properties
Molecular Weight: 184.151 g/mol	logS: -0.9405	SlogP: 1.428	Reactive groups: 0

Topological Properties
Globularity: 0.0891359	Sterimol/B1: 2.50255	Sterimol/B2: 2.68824	Sterimol/B3: 2.84821
Sterimol/B4: 6.88003	Sterimol/L: 10.4504

Surface and Volume Properties
Accessible surface: 357.958	Positive charged surface: 197.709	Negative charged surface: 160.249	Volume: 155.75
Hydrophobic surface: 197.923	Hydrophilic surface: 160.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.