MMsINC Database Search


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MMsINC code: MMs03266107

Type: Neutral
Formula: C₈H₇N₃O₃

SMILES:

O(C)c1cc2[nH]c([N+](=O)[O-])nc2cc1

InChI:

InChI=1/C8H7N3O3/c1-14-5-2-3-6-7(4-5)10-8(9-6)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)=52.7974 kcal/mol

Physical Properties
Molecular Weight: 193.162 g/mol	logS: -3.24693	SlogP: 1.4797	Reactive groups: 0

Topological Properties
Globularity: 0.00861256	Sterimol/B1: 2.37402	Sterimol/B2: 2.3751	Sterimol/B3: 3.4933
Sterimol/B4: 4.42049	Sterimol/L: 13.1415

Surface and Volume Properties
Accessible surface: 373.251	Positive charged surface: 201.397	Negative charged surface: 171.854	Volume: 162.375
Hydrophobic surface: 209.313	Hydrophilic surface: 163.938

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.