MMsINC Database Search


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MMsINC code: MMs00291518

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

O(C)c1ccccc1Nc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C12H11N3O3/c1-18-11-7-3-2-5-9(11)14-12-10(15(16)17)6-4-8-13-12/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.319 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.89893	SlogP: 2.742	Reactive groups: 0

Topological Properties
Globularity: 0.0139658	Sterimol/B1: 2.3587	Sterimol/B2: 2.65732	Sterimol/B3: 3.09615
Sterimol/B4: 7.00255	Sterimol/L: 12.3221

Surface and Volume Properties
Accessible surface: 447.221	Positive charged surface: 271.078	Negative charged surface: 176.143	Volume: 218.5
Hydrophobic surface: 354.274	Hydrophilic surface: 92.947

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.