MMsINC Database Search


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MMsINC code: MMs00144260

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2778 kcal/mol

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

Topological Properties
Globularity: 0.0758355	Sterimol/B1: 2.19787	Sterimol/B2: 2.98434	Sterimol/B3: 4.73125
Sterimol/B4: 7.9353	Sterimol/L: 17.42

Surface and Volume Properties
Accessible surface: 568.544	Positive charged surface: 253.485	Negative charged surface: 315.059	Volume: 307.375
Hydrophobic surface: 455.182	Hydrophilic surface: 113.362

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.