MMsINC Database Search


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MMsINC code: MMs03792185

Type: Neutral
Formula: C₁₀H₁₄IN₅O₄

SMILES:

IC1NN(c2ncnc(N)c12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5+,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.17 kcal/mol

Physical Properties
Molecular Weight: 395.157 g/mol	logS: -1.39489	SlogP: -1.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0740797	Sterimol/B1: 2.54834	Sterimol/B2: 3.35657	Sterimol/B3: 4.05657
Sterimol/B4: 7.20318	Sterimol/L: 13.5192

Surface and Volume Properties
Accessible surface: 489.917	Positive charged surface: 327.794	Negative charged surface: 162.123	Volume: 259
Hydrophobic surface: 205.027	Hydrophilic surface: 284.89

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.