MMsINC Database Search


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MMsINC code: MMs00009414

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.225 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -2.76386	SlogP: 1.51702	Reactive groups: 0

Topological Properties
Globularity: 0.027971	Sterimol/B1: 2.10918	Sterimol/B2: 2.41981	Sterimol/B3: 2.50656
Sterimol/B4: 7.15214	Sterimol/L: 10.0109

Surface and Volume Properties
Accessible surface: 349.595	Positive charged surface: 132.86	Negative charged surface: 216.736	Volume: 154.25
Hydrophobic surface: 155.329	Hydrophilic surface: 194.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.