MMsINC Database Search


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MMsINC code: MMs01380327

Type: Neutral
Formula: C₁₁H₁₃IN₂O₂

SMILES:

Ic1ccc(cc1)C(=O)NCCNC(=O)C

InChI:

InChI=1/C11H13IN2O2/c1-8(15)13-6-7-14-11(16)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3359 kcal/mol

Physical Properties
Molecular Weight: 332.141 g/mol	logS: -2.70246	SlogP: 1.1571	Reactive groups: 0

Topological Properties
Globularity: 0.0102995	Sterimol/B1: 2.37661	Sterimol/B2: 2.51222	Sterimol/B3: 3.97028
Sterimol/B4: 4.01396	Sterimol/L: 17.6383

Surface and Volume Properties
Accessible surface: 495.332	Positive charged surface: 244.725	Negative charged surface: 250.607	Volume: 238.375
Hydrophobic surface: 394.234	Hydrophilic surface: 101.098

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.