MMsINC Database Search


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MMsINC code: MMs02904440

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1

InChI:

InChI=1/C8H8N2O5/c1-5-7(9(12)13)2-6(4-11)3-8(5)10(14)15/h2-3,11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2173 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -2.89683	SlogP: 1.57012	Reactive groups: 0

Topological Properties
Globularity: 0.041778	Sterimol/B1: 2.48444	Sterimol/B2: 2.71757	Sterimol/B3: 5.33973
Sterimol/B4: 5.34046	Sterimol/L: 10.5727

Surface and Volume Properties
Accessible surface: 370.607	Positive charged surface: 164.804	Negative charged surface: 205.802	Volume: 168.75
Hydrophobic surface: 165.801	Hydrophilic surface: 204.806

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.