MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02308392

Type: Neutral
Formula: C₁₁H₁₃IN₄O₄

SMILES:

ICC(OC(=O)C)Cn1c2c(nc1)NC(=O)N(C)C2=O

InChI:

InChI=1/C11H13IN4O4/c1-6(17)20-7(3-12)4-16-5-13-9-8(16)10(18)15(2)11(19)14-9/h5,7H,3-4H2,1-2H3,(H,14,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.29826 kcal/mol

Physical Properties
Molecular Weight: 392.153 g/mol	logS: -3.01812	SlogP: 1.1337	Reactive groups: 1

Topological Properties
Globularity: 0.185647	Sterimol/B1: 2.38204	Sterimol/B2: 2.64061	Sterimol/B3: 5.33878
Sterimol/B4: 6.64118	Sterimol/L: 12.5282

Surface and Volume Properties
Accessible surface: 503.686	Positive charged surface: 309.56	Negative charged surface: 194.125	Volume: 264.5
Hydrophobic surface: 347.47	Hydrophilic surface: 156.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.