MMsINC Database Search


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MMsINC code: MMs02429079

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)=102.595 kcal/mol

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

Topological Properties
Globularity: 0.0894353	Sterimol/B1: 3.16112	Sterimol/B2: 3.73067	Sterimol/B3: 5.02396
Sterimol/B4: 5.38263	Sterimol/L: 12.5703

Surface and Volume Properties
Accessible surface: 475.014	Positive charged surface: 289.051	Negative charged surface: 180.311	Volume: 249.375
Hydrophobic surface: 268.43	Hydrophilic surface: 206.584

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: no related molecules available.