MMsINC Database Search


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MMsINC code: MMs01771773

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

O=[N+]([O-])c1cc([n+]([O-])c(c1)C)C

InChI:

InChI=1/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1861 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -1.87704	SlogP: 0.84504	Reactive groups: 0

Topological Properties
Globularity: 0.0422143	Sterimol/B1: 2.5122	Sterimol/B2: 2.51311	Sterimol/B3: 3.08786
Sterimol/B4: 6.77151	Sterimol/L: 9.39639

Surface and Volume Properties
Accessible surface: 337.649	Positive charged surface: 146.186	Negative charged surface: 191.463	Volume: 145
Hydrophobic surface: 227.522	Hydrophilic surface: 110.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.