MMsINC Database Search


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MMsINC code: MMs00637300

Type: Neutral
Formula: C₁₇H₁₃IN₂O₃

SMILES:

Ic1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H13IN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-8H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9918 kcal/mol

Physical Properties
Molecular Weight: 420.206 g/mol	logS: -4.8046	SlogP: 2.916	Reactive groups: 0

Topological Properties
Globularity: 0.0359829	Sterimol/B1: 2.2446	Sterimol/B2: 3.6934	Sterimol/B3: 3.97724
Sterimol/B4: 4.13758	Sterimol/L: 19.9585

Surface and Volume Properties
Accessible surface: 583.655	Positive charged surface: 268.32	Negative charged surface: 315.335	Volume: 307
Hydrophobic surface: 465.952	Hydrophilic surface: 117.703

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.