MMsINC Database Search


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MMsINC code: MMs00280643

Type: Neutral
Formula: C₁₀H₉N₃O₆

SMILES:

Oc1c([N+](=O)[O-])cc(N2CCCC2=O)cc1[N+](=O)[O-]

InChI:

InChI=1/C10H9N3O6/c14-9-2-1-3-11(9)6-4-7(12(16)17)10(15)8(5-6)13(18)19/h4-5,15H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1408 kcal/mol

Physical Properties
Molecular Weight: 267.197 g/mol	logS: -2.93202	SlogP: 1.3354	Reactive groups: 0

Topological Properties
Globularity: 0.026874	Sterimol/B1: 2.68358	Sterimol/B2: 2.90876	Sterimol/B3: 4.17892
Sterimol/B4: 6.51203	Sterimol/L: 11.8243

Surface and Volume Properties
Accessible surface: 431.544	Positive charged surface: 208.051	Negative charged surface: 223.493	Volume: 207
Hydrophobic surface: 205.787	Hydrophilic surface: 225.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.