MMsINC Database Search


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MMsINC code: MMs02505599

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)=59.805 kcal/mol

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

Topological Properties
Globularity: 0.10481	Sterimol/B1: 3.35638	Sterimol/B2: 3.80391	Sterimol/B3: 4.53484
Sterimol/B4: 4.83142	Sterimol/L: 15.6055

Surface and Volume Properties
Accessible surface: 528.287	Positive charged surface: 285.608	Negative charged surface: 242.679	Volume: 275.75
Hydrophobic surface: 264.893	Hydrophilic surface: 263.394

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.