MMsINC Database Search


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MMsINC code: MMs00284169

Type: Neutral
Formula: C₁₃H₁₀N₂O₅

SMILES:

O(c1ccccc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C13H10N2O5/c1-9-6-7-10(8-12(9)15(18)19)20-13-5-3-2-4-11(13)14(16)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7533 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -4.90852	SlogP: 3.60372	Reactive groups: 0

Topological Properties
Globularity: 0.134613	Sterimol/B1: 3.20065	Sterimol/B2: 4.32335	Sterimol/B3: 4.7034
Sterimol/B4: 5.49043	Sterimol/L: 13.2115

Surface and Volume Properties
Accessible surface: 465.08	Positive charged surface: 196.217	Negative charged surface: 268.863	Volume: 232.75
Hydrophobic surface: 313.989	Hydrophilic surface: 151.091

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