MMsINC Database Search


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MMsINC code: MMs02462023

Type: Neutral
Formula: C₉H₉N₃O₃

SMILES:

O=C(N\N=C/c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C9H9N3O3/c1-7(13)11-10-6-8-4-2-3-5-9(8)12(14)15/h2-6H,1H3,(H,11,13)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5095 kcal/mol

Physical Properties
Molecular Weight: 207.189 g/mol	logS: -2.56784	SlogP: 1.0648	Reactive groups: 0

Topological Properties
Globularity: 0.0512725	Sterimol/B1: 2.24701	Sterimol/B2: 3.33912	Sterimol/B3: 3.96665
Sterimol/B4: 4.98614	Sterimol/L: 12.2225

Surface and Volume Properties
Accessible surface: 392.763	Positive charged surface: 190.957	Negative charged surface: 201.806	Volume: 182
Hydrophobic surface: 236.063	Hydrophilic surface: 156.7

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.