MMsINC Database Search


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MMsINC code: MMs02168367

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

O=C([O-])c1cccc([N+](=O)[O-])c1NC(=O)C

InChI:

InChI=1/C9H8N2O5/c1-5(12)10-8-6(9(13)14)3-2-4-7(8)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3686 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -2.61441	SlogP: -0.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0367023	Sterimol/B1: 2.51658	Sterimol/B2: 3.25486	Sterimol/B3: 5.24526
Sterimol/B4: 5.33904	Sterimol/L: 11.4268

Surface and Volume Properties
Accessible surface: 383.753	Positive charged surface: 160.258	Negative charged surface: 223.495	Volume: 181.75
Hydrophobic surface: 206.803	Hydrophilic surface: 176.95

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:

MMs02168366
MAYBRIDGE-ZINC04336021