MMsINC Database Search


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MMsINC code: MMs02519553

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

Oc1c(cc(cc1O)\C=N/O)\C=N\O

InChI:

InChI=1/C8H8N2O4/c11-7-2-5(3-9-13)1-6(4-10-14)8(7)12/h1-4,11-14H/b9-3-,10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.462 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: -0.30364	SlogP: 0.714	Reactive groups: 0

Topological Properties
Globularity: 0.0152317	Sterimol/B1: 2.12427	Sterimol/B2: 2.35808	Sterimol/B3: 3.88864
Sterimol/B4: 5.84243	Sterimol/L: 11.6206

Surface and Volume Properties
Accessible surface: 377.035	Positive charged surface: 250.508	Negative charged surface: 126.527	Volume: 166.25
Hydrophobic surface: 105.914	Hydrophilic surface: 271.121

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.