MMsINC Database Search


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MMsINC code: MMs02491926

Type: Neutral
Formula: C₁₁H₁₂I₂N₄O₅

SMILES:

ICCN(CCI)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H12I2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.589 kcal/mol

Physical Properties
Molecular Weight: 534.048 g/mol	logS: -6.76141	SlogP: 2.2783	Reactive groups: 1

Topological Properties
Globularity: 0.4025	Sterimol/B1: 3.86231	Sterimol/B2: 6.2279	Sterimol/B3: 6.35125
Sterimol/B4: 6.50276	Sterimol/L: 11.3344

Surface and Volume Properties
Accessible surface: 556.179	Positive charged surface: 177.393	Negative charged surface: 378.785	Volume: 303
Hydrophobic surface: 327.196	Hydrophilic surface: 228.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.