MMsINC Database Search


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MMsINC code: MMs03711594

Type: Neutral
Formula: C₁₈H₁₃I₂N₃O

SMILES:

Ic1cc(I)cc(\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)c1OC

InChI:

InChI=1/C18H13I2N3O/c1-10-3-4-15-16(5-10)23-18(22-15)12(9-21)6-11-7-13(19)8-14(20)17(11)24-2/h3-8H,1-2H3,(H,22,23)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.953 kcal/mol

Physical Properties
Molecular Weight: 541.13 g/mol	logS: -6.77798	SlogP: 5.1533	Reactive groups: 0

Topological Properties
Globularity: 0.0344379	Sterimol/B1: 3.07545	Sterimol/B2: 3.3504	Sterimol/B3: 5.4474
Sterimol/B4: 5.95169	Sterimol/L: 17.9703

Surface and Volume Properties
Accessible surface: 626.37	Positive charged surface: 276.779	Negative charged surface: 349.591	Volume: 349.5
Hydrophobic surface: 533.794	Hydrophilic surface: 92.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.