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MMsINC code: MMs01527899

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1NCCO

InChI:

InChI=1/C9H10N2O5/c12-4-3-10-8-2-1-6(11(15)16)5-7(8)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6203 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -1.73843	SlogP: 0.6972	Reactive groups: 0

Topological Properties
Globularity: 0.023956	Sterimol/B1: 2.5002	Sterimol/B2: 2.58057	Sterimol/B3: 2.72782
Sterimol/B4: 7.22476	Sterimol/L: 13.007

Surface and Volume Properties
Accessible surface: 413.292	Positive charged surface: 234.627	Negative charged surface: 178.665	Volume: 189.75
Hydrophobic surface: 184.146	Hydrophilic surface: 229.146

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01527900
ENAMINE-ZINC03886446