MMsINC Database Search


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MMsINC code: MMs00179359

Type: Neutral
Formula: C₁₅H₁₃IN₂O₄

SMILES:

Ic1ccc(NC(=O)c2cc([N+](=O)[O-])c(OCC)cc2)cc1

InChI:

InChI=1/C15H13IN2O4/c1-2-22-14-8-3-10(9-13(14)18(20)21)15(19)17-12-6-4-11(16)5-7-12/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5731 kcal/mol

Physical Properties
Molecular Weight: 412.183 g/mol	logS: -5.51421	SlogP: 3.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0133497	Sterimol/B1: 2.58265	Sterimol/B2: 2.67875	Sterimol/B3: 2.81293
Sterimol/B4: 6.66013	Sterimol/L: 18.9925

Surface and Volume Properties
Accessible surface: 571.976	Positive charged surface: 253.919	Negative charged surface: 318.057	Volume: 293.5
Hydrophobic surface: 434.23	Hydrophilic surface: 137.746

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