MMsINC Database Search


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MMsINC code: MMs00542521

Type: Neutral
Formula: C₁₃H₁₀IN₃O₄

SMILES:

Ic1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1C

InChI:

InChI=1/C13H10IN3O4/c1-8-2-3-9(6-11(8)14)15-12-5-4-10(16(18)19)7-13(12)17(20)21/h2-7,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.76 kcal/mol

Physical Properties
Molecular Weight: 399.144 g/mol	logS: -5.73765	SlogP: 4.15962	Reactive groups: 0

Topological Properties
Globularity: 0.131775	Sterimol/B1: 3.17312	Sterimol/B2: 4.32889	Sterimol/B3: 5.30008
Sterimol/B4: 5.35769	Sterimol/L: 14.4783

Surface and Volume Properties
Accessible surface: 503.473	Positive charged surface: 175.121	Negative charged surface: 328.352	Volume: 265.25
Hydrophobic surface: 339.759	Hydrophilic surface: 163.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.