MMsINC Database Search


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MMsINC code: MMs00694400

Type: Neutral
Formula: C₁₇H₁₃IN₂O₃

SMILES:

Ic1cc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7801 kcal/mol

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

Topological Properties
Globularity: 0.0364346	Sterimol/B1: 2.44877	Sterimol/B2: 3.73646	Sterimol/B3: 4.2349
Sterimol/B4: 5.1254	Sterimol/L: 18.848

Surface and Volume Properties
Accessible surface: 582.442	Positive charged surface: 268.221	Negative charged surface: 314.221	Volume: 307.25
Hydrophobic surface: 464.738	Hydrophilic surface: 117.704

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.