MMsINC Database Search


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MMsINC code: MMs02215902

Type: Neutral
Formula: C₁₅H₁₂INO

SMILES:

Ic1cc2Cc3cc(NC(=O)C)ccc3-c2cc1

InChI:

InChI=1/C15H12INO/c1-9(18)17-13-3-5-15-11(8-13)6-10-7-12(16)2-4-14(10)15/h2-5,7-8H,6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7627 kcal/mol

Physical Properties
Molecular Weight: 349.171 g/mol	logS: -5.48311	SlogP: 3.82077	Reactive groups: 0

Topological Properties
Globularity: 0.013578	Sterimol/B1: 2.38025	Sterimol/B2: 2.65772	Sterimol/B3: 3.91398
Sterimol/B4: 4.03457	Sterimol/L: 17.1511

Surface and Volume Properties
Accessible surface: 498.086	Positive charged surface: 234.495	Negative charged surface: 252.099	Volume: 257.875
Hydrophobic surface: 446.347	Hydrophilic surface: 51.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.