MMsINC Database Search


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MMsINC code: MMs01076123

Type: Neutral
Formula: C₁₂H₈IN₃O₄

SMILES:

Ic1ccccc1C(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8IN3O4/c13-10-4-2-1-3-9(10)12(17)15-14-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,15,17)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.105 kcal/mol

Physical Properties
Molecular Weight: 385.117 g/mol	logS: -5.38273	SlogP: 2.5563	Reactive groups: 0

Topological Properties
Globularity: 9.80602e-08	Sterimol/B1: 2.35532	Sterimol/B2: 2.36068	Sterimol/B3: 2.85551
Sterimol/B4: 7.0308	Sterimol/L: 17.0188

Surface and Volume Properties
Accessible surface: 522.42	Positive charged surface: 203.098	Negative charged surface: 319.322	Volume: 257.25
Hydrophobic surface: 344.015	Hydrophilic surface: 178.405

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.