MMsINC Database Search


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MMsINC code: MMs02400771

Type: Neutral
Formula: C₁₀H₁₁IN₄O₄

SMILES:

Ic1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11IN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.93 kcal/mol

Physical Properties
Molecular Weight: 378.126 g/mol	logS: -2.23332	SlogP: -0.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0730482	Sterimol/B1: 2.92849	Sterimol/B2: 3.60092	Sterimol/B3: 3.87114
Sterimol/B4: 6.18689	Sterimol/L: 13.4069

Surface and Volume Properties
Accessible surface: 474.846	Positive charged surface: 283.692	Negative charged surface: 191.153	Volume: 243
Hydrophobic surface: 247.313	Hydrophilic surface: 227.533

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02400772
NCID-ZINC04758491