MMsINC Database Search


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MMsINC code: MMs03387580

Type: Neutral
Formula: C₁₁H₁₁IN₂O

SMILES:

Ic1cc(ccc1)C(=O)N1CCN=C1C

InChI:

InChI=1/C11H11IN2O/c1-8-13-5-6-14(8)11(15)9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2027 kcal/mol

Physical Properties
Molecular Weight: 314.126 g/mol	logS: -3.05482	SlogP: 2.1654	Reactive groups: 0

Topological Properties
Globularity: 0.0268682	Sterimol/B1: 2.44165	Sterimol/B2: 2.44487	Sterimol/B3: 2.49457
Sterimol/B4: 7.15553	Sterimol/L: 12.0362

Surface and Volume Properties
Accessible surface: 430.985	Positive charged surface: 222.62	Negative charged surface: 208.365	Volume: 218.25
Hydrophobic surface: 375.897	Hydrophilic surface: 55.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.