MMsINC Database Search


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MMsINC code: MMs00144261

Type: Neutral
Formula: C₁₇H₁₃IN₂O₃

SMILES:

Ic1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C17H13IN2O3/c1-10(15(21)19-12-8-6-11(18)7-9-12)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-10H,1H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6254 kcal/mol

Physical Properties
Molecular Weight: 420.206 g/mol	logS: -5.24989	SlogP: 2.9144	Reactive groups: 0

Topological Properties
Globularity: 0.0791457	Sterimol/B1: 2.17637	Sterimol/B2: 3.38594	Sterimol/B3: 4.66299
Sterimol/B4: 8.09216	Sterimol/L: 17.3633

Surface and Volume Properties
Accessible surface: 571.607	Positive charged surface: 252.689	Negative charged surface: 318.918	Volume: 305.5
Hydrophobic surface: 459.598	Hydrophilic surface: 112.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.