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MMsINC code: MMs00013149

Type: Neutral
Formula: C₁₀H₁₂IN₅O₃

SMILES:

ICC1OC(n2c3ncnc(N)c3nc2)C(O)C1O

InChI:

InChI=1/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4452 kcal/mol

Physical Properties
Molecular Weight: 377.142 g/mol	logS: -2.97349	SlogP: -0.4418	Reactive groups: 1

Topological Properties
Globularity: 0.0635994	Sterimol/B1: 2.48647	Sterimol/B2: 3.13215	Sterimol/B3: 3.82531
Sterimol/B4: 7.12615	Sterimol/L: 13.9891

Surface and Volume Properties
Accessible surface: 487.67	Positive charged surface: 317.902	Negative charged surface: 169.769	Volume: 247.875
Hydrophobic surface: 245.9	Hydrophilic surface: 241.77

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

MMs00013150
ACROSORGANICS-ZINC02169845