MMsINC Database Search


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MMsINC code: MMs00018547

Type: Ionized
Formula: C₇H₃N₂O₆-

SMILES:

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

InChI:

InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1954 kcal/mol

Physical Properties
Molecular Weight: 211.109 g/mol	logS: -3.19519	SlogP: -0.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0363342	Sterimol/B1: 2.77099	Sterimol/B2: 2.83332	Sterimol/B3: 2.86695
Sterimol/B4: 5.88777	Sterimol/L: 10.7144

Surface and Volume Properties
Accessible surface: 350.213	Positive charged surface: 82.5571	Negative charged surface: 267.655	Volume: 153
Hydrophobic surface: 108.189	Hydrophilic surface: 242.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00018546
ACROSORGANICS-ZINC04743013