MMsINC Database Search


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MMsINC code: MMs00105129

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc[nH]c1[N+](=O)[O-]

InChI:

InChI=1/C10H9N3O3/c1-16-8-4-2-7(3-5-8)9-10(13(14)15)12-6-11-9/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3319 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -3.53615	SlogP: 1.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0402294	Sterimol/B1: 2.62126	Sterimol/B2: 2.99863	Sterimol/B3: 3.61756
Sterimol/B4: 4.41401	Sterimol/L: 13.2459

Surface and Volume Properties
Accessible surface: 405.678	Positive charged surface: 252.598	Negative charged surface: 153.08	Volume: 192.875
Hydrophobic surface: 290.247	Hydrophilic surface: 115.431

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.