MMsINC Database Search


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MMsINC code: MMs03018055

Type: Neutral
Formula: C₁₃H₁₆IN₃O₃

SMILES:

Ic1ccc(cc1)CC(NC(=O)CN)C(=O)NCC=O

InChI:

InChI=1/C13H16IN3O3/c14-10-3-1-9(2-4-10)7-11(17-12(19)8-15)13(20)16-5-6-18/h1-4,6,11H,5,7-8,15H2,(H,16,20)(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2864 kcal/mol

Physical Properties
Molecular Weight: 389.193 g/mol	logS: -2.48048	SlogP: -0.40773	Reactive groups: 1

Topological Properties
Globularity: 0.0674958	Sterimol/B1: 2.41188	Sterimol/B2: 3.71042	Sterimol/B3: 5.13139
Sterimol/B4: 6.84387	Sterimol/L: 15.9493

Surface and Volume Properties
Accessible surface: 549.46	Positive charged surface: 308.041	Negative charged surface: 241.419	Volume: 284
Hydrophobic surface: 345.997	Hydrophilic surface: 203.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03018056
PUBCHEM-ZINC03591099