MMsINC Database Search


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MMsINC code: MMs03168549

Type: Neutral
Formula: C₁₀H₁₂IN₅O₅

SMILES:

Ic1[nH]c2c(n1)N(C1OC(CO)C(O)C1O)C(=O)N=C2N

InChI:

InChI=1/C10H12IN5O5/c11-9-13-3-6(12)14-10(20)16(7(3)15-9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H,13,15)(H2,12,14,20)/t2-,4-,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2387 kcal/mol

Physical Properties
Molecular Weight: 409.14 g/mol	logS: -2.25892	SlogP: -1.9014	Reactive groups: 0

Topological Properties
Globularity: 0.137311	Sterimol/B1: 3.20397	Sterimol/B2: 3.67163	Sterimol/B3: 5.2485
Sterimol/B4: 6.99878	Sterimol/L: 13.0404

Surface and Volume Properties
Accessible surface: 509.188	Positive charged surface: 291.663	Negative charged surface: 217.525	Volume: 259.25
Hydrophobic surface: 199.303	Hydrophilic surface: 309.885

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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.