MMsINC Database Search


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MMsINC code: MMs00094356

Type: Ionized
Formula: C₉H₉N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H10N2O5/c10-7(9(13)14)8(12)5-2-1-3-6(4-5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4296 kcal/mol

Physical Properties
Molecular Weight: 225.18 g/mol	logS: -1.89378	SlogP: -1.1991	Reactive groups: 0

Topological Properties
Globularity: 0.133745	Sterimol/B1: 2.45202	Sterimol/B2: 2.91271	Sterimol/B3: 3.83984
Sterimol/B4: 6.22879	Sterimol/L: 12.6815

Surface and Volume Properties
Accessible surface: 395.342	Positive charged surface: 172.172	Negative charged surface: 223.17	Volume: 183.75
Hydrophobic surface: 157.675	Hydrophilic surface: 237.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00094355
ASINEX-ZINC00226260