MMsINC Database Search


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MMsINC code: MMs02125677

Type: Neutral
Formula: C₁₃H₁₅IN₂O₂

SMILES:

Ic1[nH]c2c(cc(OC)cc2)c1CCNC(=O)C

InChI:

InChI=1/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8405 kcal/mol

Physical Properties
Molecular Weight: 358.179 g/mol	logS: -3.2429	SlogP: 2.45967	Reactive groups: 0

Topological Properties
Globularity: 0.0441488	Sterimol/B1: 3.30919	Sterimol/B2: 3.40506	Sterimol/B3: 3.49418
Sterimol/B4: 8.03836	Sterimol/L: 14.5108

Surface and Volume Properties
Accessible surface: 513.93	Positive charged surface: 293.637	Negative charged surface: 215.828	Volume: 261.5
Hydrophobic surface: 427.255	Hydrophilic surface: 86.675

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.