MMsINC Database Search


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MMsINC code: MMs00661538

Type: Neutral
Formula: C₁₄H₁₂IN₃O₄

SMILES:

Ic1cc(C)c(nc1)NC(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H12IN3O4/c1-9-6-10(15)7-16-14(9)17-13(19)8-22-12-4-2-11(3-5-12)18(20)21/h2-7H,8H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7612 kcal/mol

Physical Properties
Molecular Weight: 413.171 g/mol	logS: -4.42703	SlogP: 2.92032	Reactive groups: 0

Topological Properties
Globularity: 0.00471965	Sterimol/B1: 1.969	Sterimol/B2: 2.37616	Sterimol/B3: 2.51198
Sterimol/B4: 6.76477	Sterimol/L: 19.5595

Surface and Volume Properties
Accessible surface: 568.75	Positive charged surface: 254.353	Negative charged surface: 314.398	Volume: 288.875
Hydrophobic surface: 424.713	Hydrophilic surface: 144.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.