MMsINC Database Search


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MMsINC code: MMs02429077

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)=81.4731 kcal/mol

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

Topological Properties
Globularity: 0.0951833	Sterimol/B1: 3.41715	Sterimol/B2: 3.49902	Sterimol/B3: 5.05154
Sterimol/B4: 5.60373	Sterimol/L: 12.8607

Surface and Volume Properties
Accessible surface: 488.708	Positive charged surface: 296.694	Negative charged surface: 185.927	Volume: 249.625
Hydrophobic surface: 278.236	Hydrophilic surface: 210.472

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

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Ions/Tautomers related molecules

MMs02429078
NCID-ZINC05022872