MMsINC Database Search


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MMsINC code: MMs03177443

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(cc1)CC(=O)[O-]

InChI:

InChI=1/C9H8N2O5/c10-9(14)6-2-1-5(4-8(12)13)7(3-6)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4831 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -2.71855	SlogP: -1.01393	Reactive groups: 0

Topological Properties
Globularity: 0.0809994	Sterimol/B1: 2.3907	Sterimol/B2: 2.91339	Sterimol/B3: 4.00208
Sterimol/B4: 5.83142	Sterimol/L: 11.2397

Surface and Volume Properties
Accessible surface: 386.414	Positive charged surface: 160.758	Negative charged surface: 225.656	Volume: 180.5
Hydrophobic surface: 126.307	Hydrophilic surface: 260.107

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

search links for this molecule:

Parent related molecule:

MMs03177442
PUBCHEM-ZINC04831820