MMsINC Database Search


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MMsINC code: MMs02990930

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

OC(C([N+](=O)[O-])(C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H12N2O5/c1-10(2,12(16)17)9(13)7-4-3-5-8(6-7)11(14)15/h3-6,9,13H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0838 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -3.36126	SlogP: 1.779	Reactive groups: 1

Topological Properties
Globularity: 0.143351	Sterimol/B1: 3.31614	Sterimol/B2: 3.69846	Sterimol/B3: 4.07658
Sterimol/B4: 5.11061	Sterimol/L: 12.0285

Surface and Volume Properties
Accessible surface: 398.986	Positive charged surface: 168.475	Negative charged surface: 230.512	Volume: 203.375
Hydrophobic surface: 198.535	Hydrophilic surface: 200.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.