MMsINC Database Search


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MMsINC code: MMs02857537

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

O([N+](=O)[O-])C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H8N2O5/c1-6(15-10(13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7135 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -3.36937	SlogP: 1.9596	Reactive groups: 1

Topological Properties
Globularity: 0.108986	Sterimol/B1: 2.14646	Sterimol/B2: 3.07723	Sterimol/B3: 4.21604
Sterimol/B4: 4.65675	Sterimol/L: 12.5417

Surface and Volume Properties
Accessible surface: 385.903	Positive charged surface: 138.103	Negative charged surface: 247.801	Volume: 172.375
Hydrophobic surface: 187.785	Hydrophilic surface: 198.118

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