MMsINC Database Search


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MMsINC code: MMs02241366

Type: Neutral
Formula: C₈H₆N₂O₃

SMILES:

Oc1[n+]([O-])c2c([n+]([O-])c1)cccc2

InChI:

InChI=1/C8H6N2O3/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1589 kcal/mol

Physical Properties
Molecular Weight: 178.147 g/mol	logS: -1.29997	SlogP: -0.1878	Reactive groups: 0

Topological Properties
Globularity: 0.00636352	Sterimol/B1: 2.097	Sterimol/B2: 2.28835	Sterimol/B3: 4.36484
Sterimol/B4: 4.59308	Sterimol/L: 10.3589

Surface and Volume Properties
Accessible surface: 330.507	Positive charged surface: 149.528	Negative charged surface: 180.979	Volume: 147.5
Hydrophobic surface: 212.871	Hydrophilic surface: 117.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.