MMsINC Database Search


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MMsINC code: MMs01236352

Type: Neutral
Formula: C₂₁H₁₈IN₃

SMILES:

Ic1ccc(NC(c2c3c([nH]c2C)cccc3)c2cccnc2)cc1

InChI:

InChI=1/C21H18IN3/c1-14-20(18-6-2-3-7-19(18)24-14)21(15-5-4-12-23-13-15)25-17-10-8-16(22)9-11-17/h2-13,21,24-25H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2149 kcal/mol

Physical Properties
Molecular Weight: 439.3 g/mol	logS: -5.05381	SlogP: 5.77292	Reactive groups: 0

Topological Properties
Globularity: 0.32391	Sterimol/B1: 2.41008	Sterimol/B2: 4.17516	Sterimol/B3: 6.73643
Sterimol/B4: 8.1695	Sterimol/L: 16.3057

Surface and Volume Properties
Accessible surface: 606.766	Positive charged surface: 300.089	Negative charged surface: 303.457	Volume: 353.375
Hydrophobic surface: 558.747	Hydrophilic surface: 48.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules: no related molecules available.