MMsINC Database Search


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MMsINC code: MMs02288448

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C

InChI:

InChI=1/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0615 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -2.76386	SlogP: 1.51702	Reactive groups: 0

Topological Properties
Globularity: 0.0314178	Sterimol/B1: 2.1945	Sterimol/B2: 2.60948	Sterimol/B3: 3.95409
Sterimol/B4: 5.46884	Sterimol/L: 10.225

Surface and Volume Properties
Accessible surface: 348.363	Positive charged surface: 131.958	Negative charged surface: 216.405	Volume: 151.875
Hydrophobic surface: 150.4	Hydrophilic surface: 197.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.