MMsINC Database Search


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MMsINC code: MMs02334405

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

Oc1cc(CC)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H8N2O5/c1-2-5-3-8(11)7(10(14)15)4-6(5)9(12)13/h3-4,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2595 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -3.27908	SlogP: 1.77097	Reactive groups: 0

Topological Properties
Globularity: 0.0694945	Sterimol/B1: 2.15454	Sterimol/B2: 3.26696	Sterimol/B3: 3.50667
Sterimol/B4: 5.61211	Sterimol/L: 11.4696

Surface and Volume Properties
Accessible surface: 365.023	Positive charged surface: 157.382	Negative charged surface: 207.642	Volume: 169.125
Hydrophobic surface: 162.676	Hydrophilic surface: 202.347

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.