MMsINC Database Search


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MMsINC code: MMs03203543

Type: Neutral
Formula: C₈H₇N₃O₃

SMILES:

O(C)c1cc([N+](=O)[O-])c2nc[nH]c2c1

InChI:

InChI=1/C8H7N3O3/c1-14-5-2-6-8(10-4-9-6)7(3-5)11(12)13/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8818 kcal/mol

Physical Properties
Molecular Weight: 193.162 g/mol	logS: -2.64519	SlogP: 1.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0125422	Sterimol/B1: 2.37451	Sterimol/B2: 2.37461	Sterimol/B3: 3.53528
Sterimol/B4: 5.74857	Sterimol/L: 11.814

Surface and Volume Properties
Accessible surface: 363.514	Positive charged surface: 229.266	Negative charged surface: 134.248	Volume: 161.875
Hydrophobic surface: 227.197	Hydrophilic surface: 136.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.