MMsINC Database Search


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

MMsINC code: MMs02279461

Type: Neutral
Formula: C₁₁H₁₂IN₃O₄

SMILES:

Ic1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H12IN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-18H,3H2/t7-,8+,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.587 kcal/mol

Physical Properties
Molecular Weight: 377.138 g/mol	logS: -2.26482	SlogP: -0.2571	Reactive groups: 0

Topological Properties
Globularity: 0.0743387	Sterimol/B1: 3.0338	Sterimol/B2: 3.59956	Sterimol/B3: 5.509
Sterimol/B4: 5.62326	Sterimol/L: 12.4754

Surface and Volume Properties
Accessible surface: 479.8	Positive charged surface: 284.93	Negative charged surface: 189.218	Volume: 250.375
Hydrophobic surface: 266.129	Hydrophilic surface: 213.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02279462
NCID-ZINC01635796