MMsINC Database Search


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MMsINC code: MMs02206435

Type: Neutral
Formula: C₁₉H₁₆IN₃O₂

SMILES:

Ic1cc(cc(OCC)c1O)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H16IN3O2/c1-3-25-17-9-12(8-14(20)18(17)24)7-13(10-21)19-22-15-5-4-11(2)6-16(15)23-19/h4-9,24H,3H2,1-2H3,(H,22,23)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1991 kcal/mol

Physical Properties
Molecular Weight: 445.26 g/mol	logS: -5.75172	SlogP: 4.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0220402	Sterimol/B1: 2.53867	Sterimol/B2: 2.85688	Sterimol/B3: 3.76954
Sterimol/B4: 9.58251	Sterimol/L: 18.2356

Surface and Volume Properties
Accessible surface: 638.337	Positive charged surface: 339.506	Negative charged surface: 298.83	Volume: 343.25
Hydrophobic surface: 483.773	Hydrophilic surface: 154.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.