MMsINC Database Search


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MMsINC code: MMs02913203

Type: Ionized
Formula: C₁₀H₉N₂O₆-

SMILES:

O(C)c1cc(ccc1[N+](=O)[O-])C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H10N2O6/c1-18-8-4-6(2-3-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1962 kcal/mol

Physical Properties
Molecular Weight: 253.19 g/mol	logS: -2.62791	SlogP: -0.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0283154	Sterimol/B1: 1.969	Sterimol/B2: 2.59032	Sterimol/B3: 2.8745
Sterimol/B4: 6.80461	Sterimol/L: 14.2241

Surface and Volume Properties
Accessible surface: 451.274	Positive charged surface: 229.052	Negative charged surface: 222.222	Volume: 209.125
Hydrophobic surface: 226.329	Hydrophilic surface: 224.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02913202
PUBCHEM-ZINC02734786