MMsINC Database Search


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MMsINC code: MMs03454441

Type: Neutral
Formula: C₉H₁₀IN₅O₃

SMILES:

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

InChI:

InChI=1/C9H10IN5O3/c10-9-13-6(11)4-7(14-9)15(2-12-4)8-5(17)3(1-16)18-8/h2-3,5,8,16-17H,1H2,(H2,11,13,14)/t3-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5789 kcal/mol

Physical Properties
Molecular Weight: 363.115 g/mol	logS: -2.75848	SlogP: -0.6408	Reactive groups: 1

Topological Properties
Globularity: 0.0502236	Sterimol/B1: 2.22555	Sterimol/B2: 2.69689	Sterimol/B3: 3.25017
Sterimol/B4: 7.81943	Sterimol/L: 13.991

Surface and Volume Properties
Accessible surface: 481.123	Positive charged surface: 240.759	Negative charged surface: 194.658	Volume: 232.875
Hydrophobic surface: 242.075	Hydrophilic surface: 239.048

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

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: no related molecules available.