MMsINC Database Search


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MMsINC code: MMs00826884

Type: Neutral
Formula: C₁₄H₁₃IN₂O

SMILES:

Ic1cc(CC)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C14H13IN2O/c1-2-10-8-12(15)5-6-13(10)17-14(18)11-4-3-7-16-9-11/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0089 kcal/mol

Physical Properties
Molecular Weight: 352.175 g/mol	logS: -3.76394	SlogP: 3.50087	Reactive groups: 0

Topological Properties
Globularity: 0.0338243	Sterimol/B1: 2.2002	Sterimol/B2: 2.51152	Sterimol/B3: 3.44657
Sterimol/B4: 7.41408	Sterimol/L: 15.6677

Surface and Volume Properties
Accessible surface: 487.427	Positive charged surface: 252.548	Negative charged surface: 234.879	Volume: 260.875
Hydrophobic surface: 422.456	Hydrophilic surface: 64.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.