MMsINC Database Search


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MMsINC code: MMs03077528

Type: Ionized
Formula: C₉H₇N₂O₆-

SMILES:

Oc1cc(cc([N+](=O)[O-])c1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3334 kcal/mol

Physical Properties
Molecular Weight: 239.163 g/mol	logS: -2.25246	SlogP: -0.3777	Reactive groups: 0

Topological Properties
Globularity: 0.00861085	Sterimol/B1: 2.37098	Sterimol/B2: 2.38448	Sterimol/B3: 4.20393
Sterimol/B4: 5.30649	Sterimol/L: 12.9224

Surface and Volume Properties
Accessible surface: 394.595	Positive charged surface: 158.39	Negative charged surface: 236.205	Volume: 185.25
Hydrophobic surface: 170.053	Hydrophilic surface: 224.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03077527
PUBCHEM-ZINC03833968