MMsINC Database Search


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MMsINC code: MMs00683259

Type: Neutral
Formula: C₁₂H₁₁IN₄O₃

SMILES:

Ic1cnn(C)c1C(=O)Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C12H11IN4O3/c1-7-3-4-8(5-10(7)17(19)20)15-12(18)11-9(13)6-14-16(11)2/h3-6H,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0072 kcal/mol

Physical Properties
Molecular Weight: 386.149 g/mol	logS: -3.78006	SlogP: 2.85282	Reactive groups: 0

Topological Properties
Globularity: 0.0151246	Sterimol/B1: 2.5171	Sterimol/B2: 2.58498	Sterimol/B3: 5.05257
Sterimol/B4: 5.47076	Sterimol/L: 14.5497

Surface and Volume Properties
Accessible surface: 502.607	Positive charged surface: 235.854	Negative charged surface: 266.754	Volume: 260.125
Hydrophobic surface: 377.178	Hydrophilic surface: 125.429

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.