MMsINC Database Search


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MMsINC code: MMs02129525

Type: Ionized
Formula: C₁₀H₉N₂O₅-

SMILES:

O=C(NC(C(=O)[O-])C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O5/c1-6(10(14)15)11-9(13)7-2-4-8(5-3-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5989 kcal/mol

Physical Properties
Molecular Weight: 237.191 g/mol	logS: -2.90474	SlogP: -0.537	Reactive groups: 0

Topological Properties
Globularity: 0.0499515	Sterimol/B1: 2.13838	Sterimol/B2: 3.54323	Sterimol/B3: 4.02169
Sterimol/B4: 4.33029	Sterimol/L: 14.4118

Surface and Volume Properties
Accessible surface: 425.188	Positive charged surface: 178.644	Negative charged surface: 246.545	Volume: 201.375
Hydrophobic surface: 207.365	Hydrophilic surface: 217.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02129524
MAYBRIDGE-ZINC00085282