MMsINC Database Search


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MMsINC code: MMs01586832

Type: Neutral
Formula: C₁₆H₁₃IN₂O₂

SMILES:

Ic1cc(C)c(NC(=O)COc2ccc(cc2)C#N)cc1

InChI:

InChI=1/C16H13IN2O2/c1-11-8-13(17)4-7-15(11)19-16(20)10-21-14-5-2-12(9-18)3-6-14/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1339 kcal/mol

Physical Properties
Molecular Weight: 392.196 g/mol	logS: -4.93461	SlogP: 3.4888	Reactive groups: 0

Topological Properties
Globularity: 0.0115872	Sterimol/B1: 2.0218	Sterimol/B2: 2.19509	Sterimol/B3: 2.942
Sterimol/B4: 6.70969	Sterimol/L: 20.0006

Surface and Volume Properties
Accessible surface: 567.812	Positive charged surface: 265.815	Negative charged surface: 301.997	Volume: 294.125
Hydrophobic surface: 445.21	Hydrophilic surface: 122.602

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.