MMsINC Database Search


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MMsINC code: MMs02990929

Type: Neutral
Formula: C₇H₆N₂O₆

SMILES:

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

InChI:

InChI=1/C7H6N2O6/c1-3-6(10)4(8(12)13)2-5(7(3)11)9(14)15/h2,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4384 kcal/mol

Physical Properties
Molecular Weight: 214.133 g/mol	logS: -2.40191	SlogP: 1.22262	Reactive groups: 0

Topological Properties
Globularity: 0.034138	Sterimol/B1: 1.969	Sterimol/B2: 2.1754	Sterimol/B3: 2.51053
Sterimol/B4: 7.36122	Sterimol/L: 10.6761

Surface and Volume Properties
Accessible surface: 355.636	Positive charged surface: 147.897	Negative charged surface: 207.74	Volume: 157
Hydrophobic surface: 132.125	Hydrophilic surface: 223.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.