MMsINC Database Search


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MMsINC code: MMs02355225

Type: Neutral
Formula: C₇H₆N₂O₄

SMILES:

O(N)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C7H6N2O4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1781 kcal/mol

Physical Properties
Molecular Weight: 182.135 g/mol	logS: -2.64276	SlogP: 0.6253	Reactive groups: 0

Topological Properties
Globularity: 0.00343299	Sterimol/B1: 2.11052	Sterimol/B2: 2.15039	Sterimol/B3: 2.4892
Sterimol/B4: 5.06879	Sterimol/L: 12.3569

Surface and Volume Properties
Accessible surface: 348.955	Positive charged surface: 154.014	Negative charged surface: 194.941	Volume: 147.875
Hydrophobic surface: 152.871	Hydrophilic surface: 196.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.