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MMsINC code: MMs00050017

Type: Neutral
Formula: C₉H₈N₂O₇

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CCC(O)=O

InChI:

InChI=1/C9H8N2O7/c12-8(13)2-1-5-3-6(10(15)16)9(14)7(4-5)11(17)18/h3-4,14H,1-2H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9897 kcal/mol

Physical Properties
Molecular Weight: 256.17 g/mol	logS: -2.51618	SlogP: 1.22577	Reactive groups: 0

Topological Properties
Globularity: 0.0630592	Sterimol/B1: 2.49027	Sterimol/B2: 3.37559	Sterimol/B3: 4.15062
Sterimol/B4: 6.54576	Sterimol/L: 12.6932

Surface and Volume Properties
Accessible surface: 422.65	Positive charged surface: 186.442	Negative charged surface: 236.208	Volume: 196
Hydrophobic surface: 136.382	Hydrophilic surface: 286.268

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00050018
APOLLO-ZINC01761765