MMsINC Database Search


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

MMsINC code: MMs03916784

Type: Neutral
Formula: C₉H₁₂IN₃O₄

SMILES:

IC1=CN(C2OC(CN)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5821 kcal/mol

Physical Properties
Molecular Weight: 353.116 g/mol	logS: -2.04368	SlogP: -0.6419	Reactive groups: 0

Topological Properties
Globularity: 0.0755141	Sterimol/B1: 3.16123	Sterimol/B2: 3.17405	Sterimol/B3: 4.72445
Sterimol/B4: 5.68532	Sterimol/L: 12.4285

Surface and Volume Properties
Accessible surface: 457.532	Positive charged surface: 257.618	Negative charged surface: 199.913	Volume: 227.5
Hydrophobic surface: 234.176	Hydrophilic surface: 223.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03916785
SIAL-ZINC04523421