MMsINC Database Search


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MMsINC code: MMs02733660

Type: Neutral
Formula: C₁₇H₁₁IN₂O₂

SMILES:

Ic1cc(ccc1)-c1[nH]c(c(n1)-c1occc1)-c1occc1

InChI:

InChI=1/C17H11IN2O2/c18-12-5-1-4-11(10-12)17-19-15(13-6-2-8-21-13)16(20-17)14-7-3-9-22-14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4274 kcal/mol

Physical Properties
Molecular Weight: 402.191 g/mol	logS: -7.59154	SlogP: 5.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0223274	Sterimol/B1: 2.59709	Sterimol/B2: 2.98565	Sterimol/B3: 4.29528
Sterimol/B4: 6.9446	Sterimol/L: 14.8414

Surface and Volume Properties
Accessible surface: 563.328	Positive charged surface: 242.036	Negative charged surface: 321.292	Volume: 294.375
Hydrophobic surface: 531.939	Hydrophilic surface: 31.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.