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MMsINC code: MMs03218639

Type: Neutral
Formula: C₁₀H₁₂IN₅O₄

SMILES:

Ic1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12IN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7236 kcal/mol

Physical Properties
Molecular Weight: 393.141 g/mol	logS: -2.55594	SlogP: -1.2799	Reactive groups: 1

Topological Properties
Globularity: 0.0586885	Sterimol/B1: 2.39081	Sterimol/B2: 2.98301	Sterimol/B3: 3.6799
Sterimol/B4: 7.62413	Sterimol/L: 13.6991

Surface and Volume Properties
Accessible surface: 510.232	Positive charged surface: 315.961	Negative charged surface: 194.271	Volume: 255.25
Hydrophobic surface: 245.025	Hydrophilic surface: 265.207

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs03218640
PUBCHEM-ZINC05163085