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MMsINC code: MMs02505592

Type: Neutral
Formula: C₁₁H₁₄IN₅O₅

SMILES:

ICC(N=[N+]=[N-])C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H14IN5O5/c12-2-6(15-16-13)5-3-17(11(21)14-10(5)20)9-1-7(19)8(4-18)22-9/h3,6-9,18-19H,1-2,4H2,(H,14,20,21)/t6-,7+,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1289 kcal/mol

Physical Properties
Molecular Weight: 423.167 g/mol	logS: -2.25994	SlogP: 0.0042	Reactive groups: 1

Topological Properties
Globularity: 0.10533	Sterimol/B1: 3.12649	Sterimol/B2: 4.37942	Sterimol/B3: 5.00503
Sterimol/B4: 5.24613	Sterimol/L: 13.8766

Surface and Volume Properties
Accessible surface: 528.631	Positive charged surface: 292.103	Negative charged surface: 236.528	Volume: 278.375
Hydrophobic surface: 266.363	Hydrophilic surface: 262.268

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: no related molecules available.