MMsINC Database Search


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MMsINC code: MMs00724580

Type: Neutral
Formula: C₂₄H₁₈IN₃O₂

SMILES:

Ic1cc(C(=O)NCc2cccnc2)c(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C24H18IN3O2/c25-18-10-11-22(21(13-18)23(29)27-15-16-5-4-12-26-14-16)28-24(30)20-9-3-7-17-6-1-2-8-19(17)20/h1-14H,15H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.03 kcal/mol

Physical Properties
Molecular Weight: 507.331 g/mol	logS: -6.88016	SlogP: 5.2881	Reactive groups: 0

Topological Properties
Globularity: 0.039637	Sterimol/B1: 2.96259	Sterimol/B2: 4.18833	Sterimol/B3: 4.86403
Sterimol/B4: 8.13606	Sterimol/L: 20.0197

Surface and Volume Properties
Accessible surface: 708.195	Positive charged surface: 363.345	Negative charged surface: 334.493	Volume: 401
Hydrophobic surface: 634.01	Hydrophilic surface: 74.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.