MMsINC Database Search


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MMsINC code: MMs02253900

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5579 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -3.23778	SlogP: 1.82544	Reactive groups: 0

Topological Properties
Globularity: 0.0591609	Sterimol/B1: 2.39281	Sterimol/B2: 2.7043	Sterimol/B3: 3.0238
Sterimol/B4: 7.08299	Sterimol/L: 10.2563

Surface and Volume Properties
Accessible surface: 370.255	Positive charged surface: 146.252	Negative charged surface: 224.003	Volume: 169.125
Hydrophobic surface: 183.2	Hydrophilic surface: 187.055

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.