MMsINC Database Search


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MMsINC code: MMs02218764

Type: Neutral
Formula: C₉H₉N₃O₇

SMILES:

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

InChI:

InChI=1/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.773 kcal/mol

Physical Properties
Molecular Weight: 271.185 g/mol	logS: -2.32562	SlogP: 0.16297	Reactive groups: 0

Topological Properties
Globularity: 0.0684498	Sterimol/B1: 2.45526	Sterimol/B2: 3.8077	Sterimol/B3: 4.15954
Sterimol/B4: 6.51384	Sterimol/L: 12.3529

Surface and Volume Properties
Accessible surface: 438.315	Positive charged surface: 200.958	Negative charged surface: 237.357	Volume: 206.75
Hydrophobic surface: 110.164	Hydrophilic surface: 328.151

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