MMsINC Database Search


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MMsINC code: MMs00637435

Type: Neutral
Formula: C₁₃H₁₄IN₃O₂

SMILES:

Ic1ccc(NC(=O)CC2CC(=NNC2=O)C)cc1

InChI:

InChI=1/C13H14IN3O2/c1-8-6-9(13(19)17-16-8)7-12(18)15-11-4-2-10(14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,18)(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.827 kcal/mol

Physical Properties
Molecular Weight: 371.178 g/mol	logS: -2.96562	SlogP: 2.1318	Reactive groups: 0

Topological Properties
Globularity: 0.075364	Sterimol/B1: 2.68937	Sterimol/B2: 3.25512	Sterimol/B3: 4.02284
Sterimol/B4: 5.33064	Sterimol/L: 17.0141

Surface and Volume Properties
Accessible surface: 514.401	Positive charged surface: 266.117	Negative charged surface: 248.285	Volume: 266.875
Hydrophobic surface: 396.134	Hydrophilic surface: 118.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.